[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C9H14N5O6P — CID 135524540

IUPAC[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2CC(CO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKeyVXDNQJCXIVLMQW-UHFFFAOYSA-N
MW319.21 g/mol
LogP-1.79
Rot. Bonds6

About [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 135524540) has the molecular formula C9H14N5O6P and a molecular weight of 319.21 g/mol. Its IUPAC name is [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID135524540
Molecular FormulaC9H14N5O6P
Molecular Weight319.21 g/mol
Exact Mass319.07
IUPAC Name[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2CC(CO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKeyVXDNQJCXIVLMQW-UHFFFAOYSA-N
XLogP-1.79
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[(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)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 135524540) is [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is Nc1nc2c(ncn2CC(CO)OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is VXDNQJCXIVLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16).
What are the key properties of [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 319.21 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135524540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).