Biocytinamide - ≥98% , CAS No.61125-53-9

CAS: 61125-53-9 Cat. No.: B1046130 PubChem CID: 3080879

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

정식 스마일

C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2

IUPAC Name

(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanamide

InChIKey

BFTIPPVTTJTHLM-MNXVOIDGSA-N

INCHI

1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1

이성체 SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2

대체 CAS

61125-53-9

PubChem CID

3080879

MeSH 용어

biocytin amide;biocytinamide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Alpha amino acid amides Thienoimidazolidines N-acyl amines Imidazolidinones Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Alpha-amino acid amide - Alpha-amino acid or derivatives - Thienoimidazolidine - N-acyl-amine - Fatty amide - Fatty acyl - Imidazolidinone - Imidazolidine - Thiophene - Thiolane - Urea - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Amino acid or derivatives - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Dialkylthioether - Thioether - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Primary amine - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• External Descriptors: amino acid amide

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

화학 및 물리적 특성

• 분자량: 371.500 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 371.199 Da
• Monoisotopic Mass: 371.199 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1