sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C10H12BrN5NaO6P — CID 24824598

IUPACsodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1nc(Br)n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])O)O1.[Na+]
InChIInChI=1S/C10H13BrN5O6P.Na/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20;/h3-6,17H,1-2H2,(H2,12,13,14)(H2,18,19,20);/q;+1/p-1/t4-,5+,6+;/m0./s1
InChIKeyBKEAPLPYGPLNHG-FPKZOZHISA-M
MW432.10 g/mol
LogP-3.70
Rot. Bonds4

About sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 24824598) has the molecular formula C10H12BrN5NaO6P and a molecular weight of 432.10 g/mol. Its IUPAC name is sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID24824598
Molecular FormulaC10H12BrN5NaO6P
Molecular Weight432.10 g/mol
Exact Mass430.96
IUPAC Namesodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1nc(Br)n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])O)O1.[Na+]
InChIInChI=1S/C10H13BrN5O6P.Na/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20;/h3-6,17H,1-2H2,(H2,12,13,14)(H2,18,19,20);/q;+1/p-1/t4-,5+,6+;/m0./s1
InChIKeyBKEAPLPYGPLNHG-FPKZOZHISA-M
XLogP-3.70
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.10
LogP ≤ 5-3.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-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

(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 153438407

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 24824598) is sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1nc(Br)n2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])O)O1.[Na+].
What is the InChIKey of sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is BKEAPLPYGPLNHG-FPKZOZHISA-M. The full InChI is InChI=1S/C10H13BrN5O6P.Na/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20;/h3-6,17H,1-2H2,(H2,12,13,14)(H2,18,19,20);/q;+1/p-1/t4-,5+,6+;/m0./s1.
What are the key properties of sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 432.10 g/mol, XLogP of -3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 24824598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).