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

C24H24ClN5O4 — CID 40969312

IUPAC(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1
InChIInChI=1S/C24H24ClN5O4/c1-3-34-19-10-8-17(9-11-19)28-13-18(31)14-29-20-21(26-23(28)29)27(2)24(33)30(22(20)32)12-15-4-6-16(25)7-5-15/h4-11,18,31H,3,12-14H2,1-2H3/t18-/m0/s1
InChIKeySQOWULRKGGCFIO-SFHVURJKSA-N
MW481.94 g/mol
LogP2.51
Rot. Bonds5

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

(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40969312) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID40969312
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1
InChIInChI=1S/C24H24ClN5O4/c1-3-34-19-10-8-17(9-11-19)28-13-18(31)14-29-20-21(26-23(28)29)27(2)24(33)30(22(20)32)12-15-4-6-16(25)7-5-15/h4-11,18,31H,3,12-14H2,1-2H3/t18-/m0/s1
InChIKeySQOWULRKGGCFIO-SFHVURJKSA-N
XLogP2.51
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.51
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
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
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3295630
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664449
7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626959
(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
9-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 82018313
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892973
(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
(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011129
3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 44967662
(7S)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40937449

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (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) is (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1.
What is the InChIKey of (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SQOWULRKGGCFIO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-3-34-19-10-8-17(9-11-19)28-13-18(31)14-29-20-21(26-23(28)29)27(2)24(33)30(22(20)32)12-15-4-6-16(25)7-5-15/h4-11,18,31H,3,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 481.94 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).