4-(9-methyl-8-oxopurin-7-yl)butanenitrile

C10H11N5O — CID 53181193

IUPAC4-(9-methyl-8-oxopurin-7-yl)butanenitrile
SMILESCn1c(=O)n(CCCC#N)c2cncnc21
InChIInChI=1S/C10H11N5O/c1-14-9-8(6-12-7-13-9)15(10(14)16)5-3-2-4-11/h6-7H,2-3,5H2,1H3
InChIKeyWCXMPRPVZLZGRL-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.43
Rot. Bonds3

About 4-(9-methyl-8-oxopurin-7-yl)butanenitrile

4-(9-methyl-8-oxopurin-7-yl)butanenitrile (PubChem CID 53181193) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(9-methyl-8-oxopurin-7-yl)butanenitrile.

Molecular Properties

Compound Name4-(9-methyl-8-oxopurin-7-yl)butanenitrile
PubChem CID53181193
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name4-(9-methyl-8-oxopurin-7-yl)butanenitrile
SMILESCn1c(=O)n(CCCC#N)c2cncnc21
InChIInChI=1S/C10H11N5O/c1-14-9-8(6-12-7-13-9)15(10(14)16)5-3-2-4-11/h6-7H,2-3,5H2,1H3
InChIKeyWCXMPRPVZLZGRL-UHFFFAOYSA-N
XLogP0.43
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-8-oxopurin-7-yl)butanenitrile?
The IUPAC name of 4-(9-methyl-8-oxopurin-7-yl)butanenitrile (CID 53181193) is 4-(9-methyl-8-oxopurin-7-yl)butanenitrile.
What is the SMILES notation for 4-(9-methyl-8-oxopurin-7-yl)butanenitrile?
The canonical SMILES for 4-(9-methyl-8-oxopurin-7-yl)butanenitrile is Cn1c(=O)n(CCCC#N)c2cncnc21.
What is the InChIKey of 4-(9-methyl-8-oxopurin-7-yl)butanenitrile?
The InChIKey is WCXMPRPVZLZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O/c1-14-9-8(6-12-7-13-9)15(10(14)16)5-3-2-4-11/h6-7H,2-3,5H2,1H3.
What are the key properties of 4-(9-methyl-8-oxopurin-7-yl)butanenitrile?
4-(9-methyl-8-oxopurin-7-yl)butanenitrile has a molecular weight of 217.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-8-oxopurin-7-yl)butanenitrile is sourced from PubChem (CID 53181193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).