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

C18H24N8O6 — CID 69348830

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIInChI=1S/C10H14N4O4.C8H10N4O2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h5-6,15-16H,3-4H2,1-2H3;4H,1-3H3
InChIKeyCQIYMSIJYWLPOU-UHFFFAOYSA-N
MW448.44 g/mol
LogP-3.24
Rot. Bonds3

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

7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 69348830) has the molecular formula C18H24N8O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID69348830
Molecular FormulaC18H24N8O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIInChI=1S/C10H14N4O4.C8H10N4O2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h5-6,15-16H,3-4H2,1-2H3;4H,1-3H3
InChIKeyCQIYMSIJYWLPOU-UHFFFAOYSA-N
XLogP-3.24
TPSA164.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 69348830) is 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.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;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is CQIYMSIJYWLPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4.C8H10N4O2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h5-6,15-16H,3-4H2,1-2H3;4H,1-3H3.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 448.44 g/mol, XLogP of -3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 69348830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).