[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid

C10H16N5O6P — CID 135508794

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CCO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)3-6(1-2-16)21-5-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKeyOJMOYLBKUNUXMP-LURJTMIESA-N
MW333.24 g/mol
LogP-1.40
Rot. Bonds7

About [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid (PubChem CID 135508794) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
PubChem CID135508794
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CCO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)3-6(1-2-16)21-5-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKeyOJMOYLBKUNUXMP-LURJTMIESA-N
XLogP-1.40
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[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
[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]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(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
[(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
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid (CID 135508794) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid is Nc1nc2c(ncn2C[C@H](CCO)OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid?
The InChIKey is OJMOYLBKUNUXMP-LURJTMIESA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)3-6(1-2-16)21-5-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid has a molecular weight of 333.24 g/mol, XLogP of -1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135508794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).