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

C11H16N5O5P — CID 135484438

IUPAC[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
SMILESCC1CC1(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C11H16N5O5P/c1-6-2-11(6,21-5-22(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,2-3,5H2,1H3,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyRKNKYCUCLAWHLN-UHFFFAOYSA-N
MW329.25 g/mol
LogP-0.37
Rot. Bonds5

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

[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid (PubChem CID 135484438) has the molecular formula C11H16N5O5P and a molecular weight of 329.25 g/mol. Its IUPAC name is [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
PubChem CID135484438
Molecular FormulaC11H16N5O5P
Molecular Weight329.25 g/mol
Exact Mass329.09
IUPAC Name[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
SMILESCC1CC1(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C11H16N5O5P/c1-6-2-11(6,21-5-22(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,2-3,5H2,1H3,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyRKNKYCUCLAWHLN-UHFFFAOYSA-N
XLogP-0.37
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid with MolForge

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Related Compounds

2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
[(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)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[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
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
2-amino-9-ethyl-1H-purin-6-one
CID 135415584

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid (CID 135484438) is [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid is CC1CC1(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
The InChIKey is RKNKYCUCLAWHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O5P/c1-6-2-11(6,21-5-22(18,19)20)3-16-4-13-7-8(16)14-10(12)15-9(7)17/h4,6H,2-3,5H2,1H3,(H2,18,19,20)(H3,12,14,15,17).
What are the key properties of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid?
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid has a molecular weight of 329.25 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 135484438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).