(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane

C7H16N7O6P — CID 173340491

IUPAC(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
SMILESN.N.Nc1nc2c(ncn2OCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H10N5O6P.2H3N/c8-7-10-5-4(6(13)11-7)9-1-12(5)18-2-17-3-19(14,15)16;;/h1H,2-3H2,(H2,14,15,16)(H3,8,10,11,13);2*1H3
InChIKeyRKGLAPKRRDYDOB-UHFFFAOYSA-N
MW325.22 g/mol
LogP-1.44
Rot. Bonds5

About (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane

(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane (PubChem CID 173340491) has the molecular formula C7H16N7O6P and a molecular weight of 325.22 g/mol. Its IUPAC name is (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane.

Molecular Properties

Compound Name(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
PubChem CID173340491
Molecular FormulaC7H16N7O6P
Molecular Weight325.22 g/mol
Exact Mass325.09
IUPAC Name(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
SMILESN.N.Nc1nc2c(ncn2OCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H10N5O6P.2H3N/c8-7-10-5-4(6(13)11-7)9-1-12(5)18-2-17-3-19(14,15)16;;/h1H,2-3H2,(H2,14,15,16)(H3,8,10,11,13);2*1H3
InChIKeyRKGLAPKRRDYDOB-UHFFFAOYSA-N
XLogP-1.44
TPSA235.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
CID 135484438
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
CID 135435074
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane?
The IUPAC name of (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane (CID 173340491) is (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane.
What is the SMILES notation for (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane?
The canonical SMILES for (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane is N.N.Nc1nc2c(ncn2OCOCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane?
The InChIKey is RKGLAPKRRDYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N5O6P.2H3N/c8-7-10-5-4(6(13)11-7)9-1-12(5)18-2-17-3-19(14,15)16;;/h1H,2-3H2,(H2,14,15,16)(H3,8,10,11,13);2*1H3.
What are the key properties of (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane?
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane has a molecular weight of 325.22 g/mol, XLogP of -1.44, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane is sourced from PubChem (CID 173340491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).