[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid

C10H16N5O5P — CID 135795210

IUPAC[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
SMILESNc1nc2c(ncn2CC(CO)CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N5O5P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)1-2-21(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)
InChIKeyKUUCIJSHODOCBE-UHFFFAOYSA-N
MW317.24 g/mol
LogP-1.12
Rot. Bonds6

About [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid

[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid (PubChem CID 135795210) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
PubChem CID135795210
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
SMILESNc1nc2c(ncn2CC(CO)CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N5O5P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)1-2-21(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)
InChIKeyKUUCIJSHODOCBE-UHFFFAOYSA-N
XLogP-1.12
TPSA167.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 135531236
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
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
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid?
The IUPAC name of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid (CID 135795210) is [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid?
The canonical SMILES for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid is Nc1nc2c(ncn2CC(CO)CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid?
The InChIKey is KUUCIJSHODOCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)1-2-21(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17).
What are the key properties of [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid?
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 135795210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).