7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

C10H14N4O4 — CID 3182

💊View drug profile → diprophylline
IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIInChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKeyKSCFJBIXMNOVSH-UHFFFAOYSA-N
MW254.25 g/mol
LogP-2.21
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3182) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3182
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIInChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKeyKSCFJBIXMNOVSH-UHFFFAOYSA-N
XLogP-2.21
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3182) is 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is KSCFJBIXMNOVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 254.25 g/mol, XLogP of -2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).