mongersen - Moligand™ , CAS No.M611984

CAS: M611984 Cat. No.: M611984 PubChem CID: 121490254

GRADE & PURITY Moligand™

Synonyms

1443994-46-4 | mongersen | GTPL8277 | O1VIU3R1NE | GED0301 | GED-0301 | DNA, d(P-thio)(G-T-m5C-G-C-C-C-C-T-T-C-T-C-C-C-m5C-G-C-A-G-C) | UNII-O1VIU3R1NE

Storage

Room temperature

Specifications

Synonyms

1443994-46-4 | mongersen | GTPL8277 | O1VIU3R1NE | GED0301 | GED-0301 | DNA, d(P-thio)(G-T-m5C-G-C-C-C-C-T-T-C-T-C-C-C-m5C-G-C-A-G-C) | UNII-O1VIU3R1NE

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=NC7=O)N)C)OP(=S)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC%10=C9N=C(NC%10=O)N)OP(=S)(O)OC[C@@H]%11[C@H](C[C@@H](O%11)N%12C=CC(=NC%12=O)N)OP(=S)(O)OC[C@@H]%13[C@H](C[C@@H](O%13)N%14C=CC(=NC%14=O)N)OP(=S)(O)OC[C@@H]%15[C@H](C[C@@H](O%15)N%16C=CC(=NC%16=O)N)OP(=S)(O)OC[C@@H]%17[C@H](C[C@@H](O%17)N%18C=CC(=NC%18=O)N)OP(=S)(O)OC[C@@H]%19[C@H](C[C@@H](O%19)N%20C=C(C(=O)NC%20=O)C)OP(=S)(O)OC[C@@H]%21[C@H](C[C@@H](O%21)N%22C=C(C(=O)NC%22=O)C)OP(=S)(O)OC[C@@H]%23[C@H](C[C@@H](O%23)N%24C=CC(=NC%24=O)N)OP(=S)(O)OC[C@@H]%25[C@H](C[C@@H](O%25)N%26C=C(C(=O)NC%26=O)C)OP(=S)(O)OC[C@@H]%27[C@H](C[C@@H](O%27)N%28C=CC(=NC%28=O)N)OP(=S)(O)OC[C@@H]%29[C@H](C[C@@H](O%29)N%30C=CC(=NC%30=O)N)OP(=S)(O)OC[C@@H]%31[C@H](C[C@@H](O%31)N%32C=CC(=NC%32=O)N)OP(=S)(O)OC[C@@H]%33[C@H](C[C@@H](O%33)N%34C=C(C(=NC%34=O)N)C)OP(=S)(O)OC[C@@H]%35[C@H](C[C@@H](O%35)N%36C=NC%37=C%36N=C(NC%37=O)N)OP(=S)(O)OC[C@@H]%38[C@H](C[C@@H](O%38)N%39C=CC(=NC%39=O)N)OP(=S)(O)OC[C@@H]%40[C@H](C[C@@H](O%40)N%41C=NC%42=C(N=CN=C%42%41)N)OP(=S)(O)OC[C@@H]%43[C@H](C[C@@H](O%43)N%44C=NC%45=C%44N=C(NC%45=O)N)OP(=S)(O)OC[C@@H]%46[C@H](C[C@@H](O%46)N%47C=CC(=NC%47=O)N)O
• InChIKey: ABASMUXUCSQFKC-PKEKLUKKSA-N
• INCHI: 1S/C200H261N69O107P20S20/c1-81-48-259(195(290)235-165(81)211)149-38-98(367-392(311,412)333-73-127-107(47-159(355-127)269-80-224-164-172(269)240-184(217)244-180(164)279)376-395(314,415)326-64-118-97(37-148(346-118)258-26-16-138(210)234-194(258)289)366-387(306,407)332-71-125-104(44-155(353-125)265-76-220-160-167(213)218-75-219-168(160)265)374-396(315,416)335-72-126-105(45-157(354-126)267-78-222-162-170(267)238-182(215)242-178(162)277)373-377(296,397)316-55-109-87(271)27-139(337-109)249-17-7-129(201)225-185(249)280)119(347-149)66-327-384(303,404)363-94-34-145(255-23-13-135(207)231-191(255)286)341-113(94)59-321-380(299,400)359-91-31-142(252-20-10-132(204)228-188(252)283)339-111(91)57-319-382(301,402)361-92-32-143(253-21-11-133(205)229-189(253)284)343-115(92)61-323-388(307,408)369-101-41-152(262-51-84(4)174(273)246-198(262)293)350-122(101)68-328-386(305,406)365-96-36-147(257-25-15-137(209)233-193(257)288)344-116(96)62-324-389(308,409)370-102-42-153(263-52-85(5)175(274)247-199(263)294)352-124(102)70-331-391(310,411)372-103-43-154(264-53-86(6)176(275)248-200(264)295)351-123(103)69-329-385(304,405)364-95-35-146(256-24-14-136(208)232-192(256)287)342-114(95)60-322-381(300,401)360-90-30-141(251-19-9-131(203)227-187(251)282)338-110(90)56-318-379(298,399)358-89-29-140(250-18-8-130(202)226-186(250)281)340-112(89)58-320-383(302,403)362-93-33-144(254-22-12-134(206)230-190(254)285)345-117(93)63-325-394(313,414)375-106-46-158(268-79-223-163-171(268)239-183(216)243-179(163)278)356-128(106)74-334-393(312,413)368-99-39-150(260-49-82(2)166(212)236-196(260)291)348-120(99)67-330-390(309,410)371-100-40-151(261-50-83(3)173(272)245-197(261)292)349-121(100)65-317-378(297,398)357-88-28-156(336-108(88)54-270)266-77-221-161-169(266)237-181(214)241-177(161)276/h7-26,48-53,75-80,87-128,139-159,270-271H,27-47,54-74H2,1-6H3,(H,296,397)(H,297,398)(H,298,399)(H,299,400)(H,300,401)(H,301,402)(H,302,403)(H,303,404)(H,304,405)(H,305,406)(H,306,407)(H,307,408)(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(H,313,414)(H,314,415)(H,315,416)(H2,201,225,280)(H2,202,226,281)(H2,203,227,282)(H2,204,228,283)(H2,205,229,284)(H2,206,230,285)(H2,207,231,286)(H2,208,232,287)(H2,209,233,288)(H2,210,234,289)(H2,211,235,290)(H2,212,236,291)(H2,213,218,219)(H,245,272,292)(H,246,273,293)(H,247,274,294)(H,248,275,295)(H3,214,237,241,276)(H3,215,238,242,277)(H3,216,239,243,278)(H3,217,240,244,279)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,377?,378?,379?,380?,381?,382?,383?,384?,385?,386?,387?,388?,389?,390?,391?,392?,393?,394?,395?,396?/m0/s1
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=NC7=O)N)C)OP(=S)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O
• PubChem CID: 121490254

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: 6-oxopurines Thiophosphate diesters Pyrimidones N-substituted imidazoles Monosaccharides Imidolactams Hydropyrimidines Vinylogous amides Tetrahydrofurans Imidazolines Heteroaromatic compounds Dicarboximides Secondary alcohols Organic carbonic acids and derivatives Lactams Guanidines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Formamidines Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - 6-oxopurine - Imidazopyrimidine - Thiophosphate diester - Pyrimidone - Imidolactam - Organic thiophosphoric acid or derivatives - Pyrimidine - Thiophosphoric acid ester - N-substituted imidazole - Monosaccharide - 1,2,3,4-tetrahydropyrimidine - 1,2-dihydropyrimidine - 1,6-dihydropyrimidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - 2-imidazoline - Dicarboximide - Azole - Secondary alcohol - Carbonic acid derivative - Lactam - Guanidine - Formamidine - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y