9-methylphosphanyl-1H-purin-6-one

C6H7N4OP — CID 168960021

IUPAC9-methylphosphanyl-1H-purin-6-one
SMILESCPn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C6H7N4OP/c1-12-10-3-9-4-5(10)7-2-8-6(4)11/h2-3,12H,1H3,(H,7,8,11)
InChIKeyXCPQBLJHNVUZCZ-UHFFFAOYSA-N
MW182.12 g/mol
LogP0.19
Rot. Bonds1

About 9-methylphosphanyl-1H-purin-6-one

9-methylphosphanyl-1H-purin-6-one (PubChem CID 168960021) has the molecular formula C6H7N4OP and a molecular weight of 182.12 g/mol. Its IUPAC name is 9-methylphosphanyl-1H-purin-6-one.

Molecular Properties

Compound Name9-methylphosphanyl-1H-purin-6-one
PubChem CID168960021
Molecular FormulaC6H7N4OP
Molecular Weight182.12 g/mol
Exact Mass182.04
IUPAC Name9-methylphosphanyl-1H-purin-6-one
SMILESCPn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C6H7N4OP/c1-12-10-3-9-4-5(10)7-2-8-6(4)11/h2-3,12H,1H3,(H,7,8,11)
InChIKeyXCPQBLJHNVUZCZ-UHFFFAOYSA-N
XLogP0.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-1H-purin-6-one
CID 135421831
ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
CID 136653530
9-[amino(methylamino)methyl]-1H-purin-6-one
CID 146555872
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
9-(5-methylfuran-2-yl)-1H-purin-6-one
CID 137208137
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
9-(4-amino-3-methylphenyl)-1H-purin-6-one
CID 135454051
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458

Frequently Asked Questions

What is the IUPAC name of 9-methylphosphanyl-1H-purin-6-one?
The IUPAC name of 9-methylphosphanyl-1H-purin-6-one (CID 168960021) is 9-methylphosphanyl-1H-purin-6-one.
What is the SMILES notation for 9-methylphosphanyl-1H-purin-6-one?
The canonical SMILES for 9-methylphosphanyl-1H-purin-6-one is CPn1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-methylphosphanyl-1H-purin-6-one?
The InChIKey is XCPQBLJHNVUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N4OP/c1-12-10-3-9-4-5(10)7-2-8-6(4)11/h2-3,12H,1H3,(H,7,8,11).
What are the key properties of 9-methylphosphanyl-1H-purin-6-one?
9-methylphosphanyl-1H-purin-6-one has a molecular weight of 182.12 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylphosphanyl-1H-purin-6-one is sourced from PubChem (CID 168960021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).