sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride

C5H8N5NaO7P2 — CID 173307525

IUPACsodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
SMILESNc1ncnc2c1ncn2OP(=O)(O)OP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C5H7N5O7P2.Na.H/c6-4-3-5(8-1-7-4)10(2-9-3)16-19(14,15)17-18(11,12)13;;/h1-2H,(H,14,15)(H2,6,7,8)(H2,11,12,13);;/q;+1;-1
InChIKeyFXGIVLITMDGCGR-UHFFFAOYSA-N
MW335.09 g/mol
LogP-3.84
Rot. Bonds4

About sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride

sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride (PubChem CID 173307525) has the molecular formula C5H8N5NaO7P2 and a molecular weight of 335.09 g/mol. Its IUPAC name is sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride.

Molecular Properties

Compound Namesodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
PubChem CID173307525
Molecular FormulaC5H8N5NaO7P2
Molecular Weight335.09 g/mol
Exact Mass334.98
IUPAC Namesodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
SMILESNc1ncnc2c1ncn2OP(=O)(O)OP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C5H7N5O7P2.Na.H/c6-4-3-5(8-1-7-4)10(2-9-3)16-19(14,15)17-18(11,12)13;;/h1-2H,(H,14,15)(H2,6,7,8)(H2,11,12,13);;/q;+1;-1
InChIKeyFXGIVLITMDGCGR-UHFFFAOYSA-N
XLogP-3.84
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.09
LogP ≤ 5-3.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87195963
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
(6-aminopurin-9-yl) formate
CID 57250144
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
(6-aminopurin-9-yl) acetate
CID 57119110
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3011615
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride?
The IUPAC name of sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride (CID 173307525) is sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride.
What is the SMILES notation for sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride?
The canonical SMILES for sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride is Nc1ncnc2c1ncn2OP(=O)(O)OP(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride?
The InChIKey is FXGIVLITMDGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O7P2.Na.H/c6-4-3-5(8-1-7-4)10(2-9-3)16-19(14,15)17-18(11,12)13;;/h1-2H,(H,14,15)(H2,6,7,8)(H2,11,12,13);;/q;+1;-1.
What are the key properties of sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride?
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride has a molecular weight of 335.09 g/mol, XLogP of -3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride is sourced from PubChem (CID 173307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).