[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid

C16H20N5O5P — CID 135531236

IUPAC[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CO)C[C@@H](c2ccccc2)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C16H20N5O5P/c17-16-19-14-13(15(23)20-16)18-9-21(14)7-10(8-22)6-12(27(24,25)26)11-4-2-1-3-5-11/h1-5,9-10,12,22H,6-8H2,(H2,24,25,26)(H3,17,19,20,23)/t10-,12+/m1/s1
InChIKeyLDONEGMWBLHASZ-PWSUYJOCSA-N
MW393.34 g/mol
LogP0.62
Rot. Bonds7

About [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid

[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid (PubChem CID 135531236) has the molecular formula C16H20N5O5P and a molecular weight of 393.34 g/mol. Its IUPAC name is [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
PubChem CID135531236
Molecular FormulaC16H20N5O5P
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CO)C[C@@H](c2ccccc2)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C16H20N5O5P/c17-16-19-14-13(15(23)20-16)18-9-21(14)7-10(8-22)6-12(27(24,25)26)11-4-2-1-3-5-11/h1-5,9-10,12,22H,6-8H2,(H2,24,25,26)(H3,17,19,20,23)/t10-,12+/m1/s1
InChIKeyLDONEGMWBLHASZ-PWSUYJOCSA-N
XLogP0.62
TPSA167.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 50.62
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

[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 54608166
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)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The IUPAC name of [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid (CID 135531236) is [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid.
What is the SMILES notation for [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The canonical SMILES for [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid is Nc1nc2c(ncn2C[C@H](CO)C[C@@H](c2ccccc2)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The InChIKey is LDONEGMWBLHASZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20N5O5P/c17-16-19-14-13(15(23)20-16)18-9-21(14)7-10(8-22)6-12(27(24,25)26)11-4-2-1-3-5-11/h1-5,9-10,12,22H,6-8H2,(H2,24,25,26)(H3,17,19,20,23)/t10-,12+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid has a molecular weight of 393.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid is sourced from PubChem (CID 135531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).