8-Bromoguanosine Hydrate - ≥98% , CAS No.4016-63-1

CAS: 4016-63-1 Cat. No.: B152930 Molecular Weight: 362.14 (anhy)

GRADE & PURITY ≥98%

Synonyms

2-amino-8-bromo-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,9-dihydro-6H-purin-6-one | 2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one | Cremicort-H | EINECS 223-677-6 | SCHE

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-amino-8-bromo-9-((2R, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1, 9-dihydro-6H-purin-6-one | 2-amino-8-bromo-9-[(2R, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one | Cremicort-H | EINECS 223-677-6 | SCHE

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773350
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773350
• Canonical Smiles: C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O
• IUPAC Name: 2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• InChIKey: ASUCSHXLTWZYBA-UMMCILCDSA-N
• INCHI: 1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O
• Alternate CAS: 332359-99-6
• Molecular Weight: 362.14 (anhy)
• Reaxy-Rn: 25460086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25460086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-oxopurines Pentoses Hypoxanthines Pyrimidones Aminopyrimidines and derivatives Aryl bromides N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds Primary alcohols Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Pentose monosaccharide - Purinone - Imidazopyrimidine - Purine - Pyrimidone - Aminopyrimidine - N-substituted imidazole - Monosaccharide - Aryl halide - Aryl bromide - Pyrimidine - Vinylogous amide - Imidazole - Azole - Tetrahydrofuran - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Azacycle - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Primary alcohol - Primary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• 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

Associated Targets(Human)

HL-60 (67320 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Pnp Purine nucleoside phosphorylase (4 Activities)

Discover Target: Pnp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

YAC-1 (251 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Specific Rotation[α]: -28° (C=2,DMSO)
• Melt Point(°C): 203°C(lit.)
• Molecular Weight: 362.140 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 361.002 Da
• Monoisotopic Mass: 361.002 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 479.000
• 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