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

C23H22ClN5O4 — CID 41106186

IUPAC(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C23H22ClN5O4/c1-26-20-19(21(31)29(23(26)32)11-14-5-3-4-6-18(14)24)28-13-16(30)12-27(22(28)25-20)15-7-9-17(33-2)10-8-15/h3-10,16,30H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyWZYLZPDSPSENJB-MRXNPFEDSA-N
MW467.91 g/mol
LogP2.12
Rot. Bonds4

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

(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106186) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID41106186
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C23H22ClN5O4/c1-26-20-19(21(31)29(23(26)32)11-14-5-3-4-6-18(14)24)28-13-16(30)12-27(22(28)25-20)15-7-9-17(33-2)10-8-15/h3-10,16,30H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyWZYLZPDSPSENJB-MRXNPFEDSA-N
XLogP2.12
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964909
(7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106183
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
(7R)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929688
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 82018478
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)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40969312
3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 166893635
(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51453454
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4585553

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106186) is (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1.
What is the InChIKey of (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is WZYLZPDSPSENJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-26-20-19(21(31)29(23(26)32)11-14-5-3-4-6-18(14)24)28-13-16(30)12-27(22(28)25-20)15-7-9-17(33-2)10-8-15/h3-10,16,30H,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 467.91 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).