7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C12H18N4O6 — CID 3455790

IUPAC7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=CN2C2OC(CO)C(O)C2O)N(C)C1=O
InChIInChI=1S/C12H18N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-9,11,17-19H,3H2,1-2H3
InChIKeyBTZHWQIQLAHYIT-UHFFFAOYSA-N
MW314.30 g/mol
LogP-3.01
Rot. Bonds2

About 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 3455790) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID3455790
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=CN2C2OC(CO)C(O)C2O)N(C)C1=O
InChIInChI=1S/C12H18N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-9,11,17-19H,3H2,1-2H3
InChIKeyBTZHWQIQLAHYIT-UHFFFAOYSA-N
XLogP-3.01
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-3.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 3455790) is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=CN2C2OC(CO)C(O)C2O)N(C)C1=O.
What is the InChIKey of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BTZHWQIQLAHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-9,11,17-19H,3H2,1-2H3.
What are the key properties of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 314.30 g/mol, XLogP of -3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 3455790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).