sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C10H12BrN5NaO8P — CID 155897225

IUPACsodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(nc(Br)n2C2OC(COP(=O)([O-])O)C(O)C2O)c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H13BrN5O8P.Na/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22;/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19);/q;+1/p-1
InChIKeyIDIWPJBQUGBYEI-UHFFFAOYSA-M
MW464.10 g/mol
LogP-5.44
Rot. Bonds4

About sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 155897225) has the molecular formula C10H12BrN5NaO8P and a molecular weight of 464.10 g/mol. Its IUPAC name is sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID155897225
Molecular FormulaC10H12BrN5NaO8P
Molecular Weight464.10 g/mol
Exact Mass462.95
IUPAC Namesodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(nc(Br)n2C2OC(COP(=O)([O-])O)C(O)C2O)c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H13BrN5O8P.Na/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22;/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19);/q;+1/p-1
InChIKeyIDIWPJBQUGBYEI-UHFFFAOYSA-M
XLogP-5.44
TPSA208.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 5-5.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Bromoguanosine 5'-monophosphate sodium salt, 95-98%
CID 135445684
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 135884481
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166
dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate
CID 169493921
dilithium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 137145963
[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137240758
trisodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 137199536
[(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136511194
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298

Frequently Asked Questions

What is the IUPAC name of sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 155897225) is sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(nc(Br)n2C2OC(COP(=O)([O-])O)C(O)C2O)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is IDIWPJBQUGBYEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13BrN5O8P.Na/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22;/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19);/q;+1/p-1.
What are the key properties of sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 464.10 g/mol, XLogP of -5.44, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155897225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).