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

C11H15ClN5O4P — CID 87586817

IUPAC[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
SMILESNc1nc(Cl)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C11H15ClN5O4P/c12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20/h5H,1-4,6H2,(H2,13,15,16)(H2,18,19,20)
InChIKeyNKILLFVGWNIREJ-UHFFFAOYSA-N
MW347.70 g/mol
LogP0.99
Rot. Bonds6

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

[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid (PubChem CID 87586817) has the molecular formula C11H15ClN5O4P and a molecular weight of 347.70 g/mol. Its IUPAC name is [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
PubChem CID87586817
Molecular FormulaC11H15ClN5O4P
Molecular Weight347.70 g/mol
Exact Mass347.06
IUPAC Name[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
SMILESNc1nc(Cl)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1
InChIInChI=1S/C11H15ClN5O4P/c12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20/h5H,1-4,6H2,(H2,13,15,16)(H2,18,19,20)
InChIKeyNKILLFVGWNIREJ-UHFFFAOYSA-N
XLogP0.99
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 50.99
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]methoxymethylphosphonic acid?
The IUPAC name of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid (CID 87586817) is [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid?
The canonical SMILES for [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid is Nc1nc(Cl)c2ncn(CC3(COCP(=O)(O)O)CC3)c2n1.
What is the InChIKey of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid?
The InChIKey is NKILLFVGWNIREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN5O4P/c12-8-7-9(16-10(13)15-8)17(5-14-7)3-11(1-2-11)4-21-6-22(18,19)20/h5H,1-4,6H2,(H2,13,15,16)(H2,18,19,20).
What are the key properties of [1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid?
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid has a molecular weight of 347.70 g/mol, XLogP of 0.99, 6 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]methoxymethylphosphonic acid is sourced from PubChem (CID 87586817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).