[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

C10H13ClN5O4P — CID 5270772

IUPAC[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1nc(Cl)c2ncn(CC3(OCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C10H13ClN5O4P/c11-7-6-8(15-9(12)14-7)16(4-13-6)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19)
InChIKeyMHNAKYHTAISYPF-UHFFFAOYSA-N
MW333.67 g/mol
LogP0.75
Rot. Bonds5

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

[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (PubChem CID 5270772) has the molecular formula C10H13ClN5O4P and a molecular weight of 333.67 g/mol. Its IUPAC name is [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
PubChem CID5270772
Molecular FormulaC10H13ClN5O4P
Molecular Weight333.67 g/mol
Exact Mass333.04
IUPAC Name[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
SMILESNc1nc(Cl)c2ncn(CC3(OCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C10H13ClN5O4P/c11-7-6-8(15-9(12)14-7)16(4-13-6)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19)
InChIKeyMHNAKYHTAISYPF-UHFFFAOYSA-N
XLogP0.75
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The IUPAC name of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid (CID 5270772) is [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The canonical SMILES for [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid is Nc1nc(Cl)c2ncn(CC3(OCP(=O)(O)O)CC3)c2n1.
What is the InChIKey of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
The InChIKey is MHNAKYHTAISYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN5O4P/c11-7-6-8(15-9(12)14-7)16(4-13-6)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,12,14,15)(H2,17,18,19).
What are the key properties of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid?
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid has a molecular weight of 333.67 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid is sourced from PubChem (CID 5270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).