9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione

C15H16N4O3 — CID 10979495

IUPAC9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(nc(-c3ccccc3)n2CCCO)c1=O
InChIInChI=1S/C15H16N4O3/c1-18-14(21)11-13(17-15(18)22)19(8-5-9-20)12(16-11)10-6-3-2-4-7-10/h2-4,6-7,20H,5,8-9H2,1H3,(H,17,22)
InChIKeyHRYDMCWOLJHPBP-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.47
Rot. Bonds4

About 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione

9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione (PubChem CID 10979495) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
PubChem CID10979495
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(nc(-c3ccccc3)n2CCCO)c1=O
InChIInChI=1S/C15H16N4O3/c1-18-14(21)11-13(17-15(18)22)19(8-5-9-20)12(16-11)10-6-3-2-4-7-10/h2-4,6-7,20H,5,8-9H2,1H3,(H,17,22)
InChIKeyHRYDMCWOLJHPBP-UHFFFAOYSA-N
XLogP0.47
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-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

Related Compounds

8-ethyl-9-(3-hydroxypropyl)-1-methyl-3H-purine-2,6-dione
CID 15211467
8-(4-methoxyphenyl)-1-methyl-9-propyl-3H-purine-2,6-dione
CID 824004
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
4-(3-hydroxypropyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 111127241
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
5-(3-hydroxypropyl)-4-methyl-11,13-diphenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10454293
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
5-(2-hydroxyethyl)-11,13-dimethyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 42648366
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione?
The IUPAC name of 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione (CID 10979495) is 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione?
The canonical SMILES for 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2c(nc(-c3ccccc3)n2CCCO)c1=O.
What is the InChIKey of 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione?
The InChIKey is HRYDMCWOLJHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-18-14(21)11-13(17-15(18)22)19(8-5-9-20)12(16-11)10-6-3-2-4-7-10/h2-4,6-7,20H,5,8-9H2,1H3,(H,17,22).
What are the key properties of 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione?
9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione is sourced from PubChem (CID 10979495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).