sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C10H13N5NaO7P — CID 155888686

IUPACsodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])O)O2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);/q;+1/p-1
InChIKeyWHAXGYYQGCWDBG-UHFFFAOYSA-M
MW369.21 g/mol
LogP-5.17
Rot. Bonds4

About sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 155888686) has the molecular formula C10H13N5NaO7P and a molecular weight of 369.21 g/mol. Its IUPAC name is sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID155888686
Molecular FormulaC10H13N5NaO7P
Molecular Weight369.21 g/mol
Exact Mass369.05
IUPAC Namesodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])O)O2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);/q;+1/p-1
InChIKeyWHAXGYYQGCWDBG-UHFFFAOYSA-M
XLogP-5.17
TPSA188.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 5-5.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl] phosphono hydrogen phosphate
CID 135430423
2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137279639

Frequently Asked Questions

What is the IUPAC name of sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 155888686) is sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2C2CC(O)C(COP(=O)([O-])O)O2)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is WHAXGYYQGCWDBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N5O7P.Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);/q;+1/p-1.
What are the key properties of sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 369.21 g/mol, XLogP of -5.17, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155888686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).