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

C10H14N5O5P — CID 135482174

IUPAC[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2CC2(OCP(=O)(O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O5P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyIMAMTECZRBMXGW-UHFFFAOYSA-N
MW315.23 g/mol
LogP-0.61
Rot. Bonds5

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

[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (PubChem CID 135482174) has the molecular formula C10H14N5O5P and a molecular weight of 315.23 g/mol. Its IUPAC name is [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
PubChem CID135482174
Molecular FormulaC10H14N5O5P
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2CC2(OCP(=O)(O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O5P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyIMAMTECZRBMXGW-UHFFFAOYSA-N
XLogP-0.61
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
Acyclovir triphosphate
CID 135405018
Acyclovir monophosphate
CID 135422933
9-(5',5'-Difluoro-5'-phosphonopentyl)guanine
CID 135460987
Acyclovir diphosphate
CID 135434163
{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
CID 135542257
{2-[2-(2-Amino-6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)ethoxy]ethyl}phosphonic Acid
CID 135542507
[{2-[(Guanine-9-Yl)methyl]propane-1,3-Diyl}bis(Oxymethylene)]bis(Phosphonic Acid)
CID 135566801
[6-(2-Amino-6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)hexyl]phosphonic Acid
CID 135567186
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
CID 135567396
(R)-Hpmpg
CID 135542258
[(1R)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-fluoro-ethoxy]methylphosphonic acid
CID 135542260

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (CID 135482174) is [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid is Nc1nc2c(ncn2CC2(OCP(=O)(O)O)CC2)c(=O)[nH]1.
What is the InChIKey of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The InChIKey is IMAMTECZRBMXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O5P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16).
What are the key properties of [1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid has a molecular weight of 315.23 g/mol, XLogP of -0.61, 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]cyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 135482174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).