(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C17H19N5O3 — CID 945300

IUPAC(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2C[C@@H](O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O3/c1-9-4-10(2)6-11(5-9)21-7-12(23)8-22-13-14(18-16(21)22)20(3)17(25)19-15(13)24/h4-6,12,23H,7-8H2,1-3H3,(H,19,24,25)/t12-/m1/s1
InChIKeyHUAMYVPEJSPZDM-GFCCVEGCSA-N
MW341.37 g/mol
LogP0.55
Rot. Bonds1

About (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 945300) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID945300
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(N2C[C@@H](O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O3/c1-9-4-10(2)6-11(5-9)21-7-12(23)8-22-13-14(18-16(21)22)20(3)17(25)19-15(13)24/h4-6,12,23H,7-8H2,1-3H3,(H,19,24,25)/t12-/m1/s1
InChIKeyHUAMYVPEJSPZDM-GFCCVEGCSA-N
XLogP0.55
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 42589800
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1402504
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
(7R)-7-hydroxy-9-(4-hydroxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 829276
10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 82018468
9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162480
2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 3164131
9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1400515
7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626959
(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 25417049

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 945300) is (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2C[C@@H](O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.
What is the InChIKey of (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is HUAMYVPEJSPZDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-9-4-10(2)6-11(5-9)21-7-12(23)8-22-13-14(18-16(21)22)20(3)17(25)19-15(13)24/h4-6,12,23H,7-8H2,1-3H3,(H,19,24,25)/t12-/m1/s1.
What are the key properties of (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 341.37 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 945300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).