2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

C22H27N5O4 — CID 7214188

IUPAC2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
SMILESCCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1
InChIInChI=1S/C22H27N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-11-14(2)12-26-18-19(23-21(25)26)24(3)22(31)27(20(18)30)13-17(28)29/h7-10,14H,4-6,11-13H2,1-3H3,(H,28,29)/t14-/m0/s1
InChIKeyZHWXCLDOTDKUOB-AWEZNQCLSA-N
MW425.49 g/mol
LogP2.11
Rot. Bonds6

About 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (PubChem CID 7214188) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
PubChem CID7214188
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
SMILESCCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1
InChIInChI=1S/C22H27N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-11-14(2)12-26-18-19(23-21(25)26)24(3)22(31)27(20(18)30)13-17(28)29/h7-10,14H,4-6,11-13H2,1-3H3,(H,28,29)/t14-/m0/s1
InChIKeyZHWXCLDOTDKUOB-AWEZNQCLSA-N
XLogP2.11
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626627
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008356
2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7011294
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
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011109
1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3267243
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011108
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
9-(4-bromophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626447
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589490

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (CID 7214188) is 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1.
What is the InChIKey of 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The InChIKey is ZHWXCLDOTDKUOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-11-14(2)12-26-18-19(23-21(25)26)24(3)22(31)27(20(18)30)13-17(28)29/h7-10,14H,4-6,11-13H2,1-3H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?
2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid has a molecular weight of 425.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 7214188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).