7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C25H27N5O4 — CID 664842

IUPAC7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C25H27N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,31H,7,10,13,15-16H2,1-2H3
InChIKeyGZSKHUTUODKPJH-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.05
Rot. Bonds6

About 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 664842) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID664842
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C25H27N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,31H,7,10,13,15-16H2,1-2H3
InChIKeyGZSKHUTUODKPJH-UHFFFAOYSA-N
XLogP2.05
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 664842) is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1.
What is the InChIKey of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is GZSKHUTUODKPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-27-22-21(23(32)28(25(27)33)13-7-10-17-8-4-3-5-9-17)30-16-19(31)15-29(24(30)26-22)18-11-6-12-20(14-18)34-2/h3-6,8-9,11-12,14,19,31H,7,10,13,15-16H2,1-2H3.
What are the key properties of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).