Molecule

ID:131320

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₅NaO₇P
Molecular Mass
446.083231
Exact Mass
444.9398906
Charge
0
InChI
InChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-;/m1./s1
InChIKey
ZJRFCXHKYQVNFK-YEOHUATISA-M
Canonic Smiles
O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1c(Br)nc2c1nc(N)[nH]c2=O.[Na+]
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]([C@@H](O2)n2c3c(c(=O)[nH]c(n3)N)nc2Br)O)OP(=O)(O1)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
1.9035653
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-3.215349
LogD (pH = 7.4)
-3.245903
Log P
-1.1080263
Molar Refractivity
78.2181
Polarizability
30.848368
Polar Surface Area
173.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
Navigation
CAS 51116-01-9|8-Bromoguanosine-3′,5′-cyclomonophosphate sodium salt|sodium (4aR,6R,7R,7aS)-6-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-7-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ<sup>5</sup>-furo[3,2-d][... | Molfinder