9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one

C14H23N4O3P — CID 142433199

IUPAC9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one
SMILESCCP(=O)(CC)CCCCn1cnc2c(OC)nc(=O)[nH]c21
InChIInChI=1S/C14H23N4O3P/c1-4-22(20,5-2)9-7-6-8-18-10-15-11-12(18)16-14(19)17-13(11)21-3/h10H,4-9H2,1-3H3,(H,16,17,19)
InChIKeyGKMRAXLJSGUVMP-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.31
Rot. Bonds8

About 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one

9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one (PubChem CID 142433199) has the molecular formula C14H23N4O3P and a molecular weight of 326.34 g/mol. Its IUPAC name is 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one.

Molecular Properties

Compound Name9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one
PubChem CID142433199
Molecular FormulaC14H23N4O3P
Molecular Weight326.34 g/mol
Exact Mass326.15
IUPAC Name9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one
SMILESCCP(=O)(CC)CCCCn1cnc2c(OC)nc(=O)[nH]c21
InChIInChI=1S/C14H23N4O3P/c1-4-22(20,5-2)9-7-6-8-18-10-15-11-12(18)16-14(19)17-13(11)21-3/h10H,4-9H2,1-3H3,(H,16,17,19)
InChIKeyGKMRAXLJSGUVMP-UHFFFAOYSA-N
XLogP2.31
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one?
The IUPAC name of 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one (CID 142433199) is 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one.
What is the SMILES notation for 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one?
The canonical SMILES for 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one is CCP(=O)(CC)CCCCn1cnc2c(OC)nc(=O)[nH]c21.
What is the InChIKey of 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one?
The InChIKey is GKMRAXLJSGUVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O3P/c1-4-22(20,5-2)9-7-6-8-18-10-15-11-12(18)16-14(19)17-13(11)21-3/h10H,4-9H2,1-3H3,(H,16,17,19).
What are the key properties of 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one?
9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one has a molecular weight of 326.34 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-diethylphosphorylbutyl)-6-methoxy-3H-purin-2-one is sourced from PubChem (CID 142433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).