6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid

C11H18N5O4P — CID 135567186

IUPAC6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid
SMILESNc1nc2c(ncn2CCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyCULYTKHWSUTBGY-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.44
Rot. Bonds7

About 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid

6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid (PubChem CID 135567186) has the molecular formula C11H18N5O4P and a molecular weight of 315.27 g/mol. Its IUPAC name is 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid.

Molecular Properties

Compound Name6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid
PubChem CID135567186
Molecular FormulaC11H18N5O4P
Molecular Weight315.27 g/mol
Exact Mass315.11
IUPAC Name6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid
SMILESNc1nc2c(ncn2CCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyCULYTKHWSUTBGY-UHFFFAOYSA-N
XLogP0.44
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[1-[(2-amino-6-oxo-3H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
CID 135482174
{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
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
CID 135567396
9-Ethylguanine
CID 135415584
[(1R)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-fluoro-ethoxy]methylphosphonic acid
CID 135542260
Penciclovir triphosphate
CID 135434853

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid?
The IUPAC name of 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid (CID 135567186) is 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid.
What is the SMILES notation for 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid?
The canonical SMILES for 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid is Nc1nc2c(ncn2CCCCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid?
The InChIKey is CULYTKHWSUTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17).
What are the key properties of 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid?
6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid has a molecular weight of 315.27 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-6-oxo-1H-purin-9-yl)hexylphosphonic acid is sourced from PubChem (CID 135567186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).