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

C16H17N5O3 — CID 3097493

IUPAC7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIInChI=1S/C16H17N5O3/c1-9-3-5-10(6-4-9)20-7-11(22)8-21-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6,11,22H,7-8H2,1-2H3,(H,18,23,24)
InChIKeyOUDDTBCYLIQSAN-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.24
Rot. Bonds1

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

7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3097493) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3097493
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIInChI=1S/C16H17N5O3/c1-9-3-5-10(6-4-9)20-7-11(22)8-21-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6,11,22H,7-8H2,1-2H3,(H,18,23,24)
InChIKeyOUDDTBCYLIQSAN-UHFFFAOYSA-N
XLogP0.24
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3097493) is 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.
What is the InChIKey of 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is OUDDTBCYLIQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9-3-5-10(6-4-9)20-7-11(22)8-21-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6,11,22H,7-8H2,1-2H3,(H,18,23,24).
What are the key properties of 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3097493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).