3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione

C12H18N4O3 — CID 10801705

IUPAC3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione
SMILESCCCCCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-4-5-6-7-16-10(17)8-9(15(3)12(16)19)13-11(18)14(8)2/h4-7H2,1-3H3,(H,13,18)
InChIKeyWSRBLZYCMIOGES-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.08
Rot. Bonds4

About 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione

3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione (PubChem CID 10801705) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione
PubChem CID10801705
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione
SMILESCCCCCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-4-5-6-7-16-10(17)8-9(15(3)12(16)19)13-11(18)14(8)2/h4-7H2,1-3H3,(H,13,18)
InChIKeyWSRBLZYCMIOGES-UHFFFAOYSA-N
XLogP-0.08
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione?
The IUPAC name of 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione (CID 10801705) is 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione?
The canonical SMILES for 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione is CCCCCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione?
The InChIKey is WSRBLZYCMIOGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-5-6-7-16-10(17)8-9(15(3)12(16)19)13-11(18)14(8)2/h4-7H2,1-3H3,(H,13,18).
What are the key properties of 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione?
3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione has a molecular weight of 266.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 10801705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).