[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

C10H14N5O4P — CID 5270766

IUPAC[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)
InChIKeyKDNSSKPZBDNJDF-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.09
Rot. Bonds5

About [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (PubChem CID 5270766) has the molecular formula C10H14N5O4P and a molecular weight of 299.23 g/mol. Its IUPAC name is [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
PubChem CID5270766
Molecular FormulaC10H14N5O4P
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)
InChIKeyKDNSSKPZBDNJDF-UHFFFAOYSA-N
XLogP0.09
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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(S)-Pmpdap
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Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (CID 5270766) is [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid is Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1.
What is the InChIKey of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The InChIKey is KDNSSKPZBDNJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18).
What are the key properties of [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid has a molecular weight of 299.23 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 5270766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).