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Home> Encyclopedia >Pharmaceutical>Pharmaceutical Intermediates>Organic Intermediate
8-Bromoguanosine structure
8-Bromoguanosine structure

8-Bromoguanosine

Iupac Name:2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CAS No.: 4016-63-1
Molecular Weight:362.13678
Modify Date.: 2022-11-29 12:31
Introduction:

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1. Names and Identifiers
1.1 Name
8-Bromoguanosine
1.2 Synonyms

2-AMINO-8-BROMO-6-HYDROXYPURINE RIBOSIDE 2-aMino-8-broMo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyMethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one 2-Amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydropurin-6-one 2-Amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6(9H)-one 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,9-dihydro-1H-purin-6-one 2-Amino-8-bromoinosine. 8-Br-G 8-Bromo-9-Β-D-ribofuranosylguanine 8-Bromo-D-guanosine 8-BROMOGUANOSINE Chembridge 5141604 EINECS 223-677-6 Guanosine, 8-bromo- MFCD00037985 NAB-1 NSC 174257 NSC 79211 T56 BN DN FVM INJ CE HZ B- BT5OTJ CQ DQ E1Q &&Β-D-Ribo Form

1.3 CAS No.
4016-63-1
1.4 CID
135465599
1.5 EINECS(EC#)
223-677-6
1.6 Molecular Formula
C10H12BrN5O5 (isomer)
1.7 Inchi
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
1.8 InChkey
ASUCSHXLTWZYBA-UMMCILCDSA-N
1.9 Canonical Smiles
C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O
1.10 Isomers Smiles
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O
2. Properties
2.1 Density
2.62
2.1 Melting point
222°C
2.1 Boiling point
774°Cat760mmHg
2.1 Refractive index
1.986
2.1 Flash Point
421.9°C
2.1 Precise Quality
361.00200
2.1 PSA
159.77000
2.1 logP
-0.93070
2.1 Appearance
Off-white Powder
2.2 Storage
Store at -20°C.
2.3 Chemical Properties
White Solid 8-BromoguanosineSupplier
2.4 Color/Form
White to Yellow Solid
2.5 pKa
13.00±0.70(Predicted)
2.6 StorageTemp
−20°C
3. Safety and Handling
3.1 Hazard Codes
Xn
3.1 Risk Statements
20/21/22-36/37/38
3.1 Safety Statements
S22;S24/25
3.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight: 362.13678g/mol
  • Molecular Formula: C10H12BrN5O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 361.00218
  • Monoisotopic Mass: 361.00218
  • Complexity: 479
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 155
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBzuAAAEAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgBQCAAAGBzhlgYBsBfMFgCoAQdwdACAgC0HEKABUAGoVECDWApAyCAeQIgPAQLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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