3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione

C21H25N9O2S — CID 3589636

IUPAC3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H25N9O2S/c1-14(13-33-21-24-25-26-30(21)15-8-4-3-5-9-15)12-29-16-17(27(2)20(32)23-18(16)31)22-19(29)28-10-6-7-11-28/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,31,32)
InChIKeyOZQVCHARCYRLTO-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.43
Rot. Bonds7

About 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione

3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 3589636) has the molecular formula C21H25N9O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID3589636
Molecular FormulaC21H25N9O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H25N9O2S/c1-14(13-33-21-24-25-26-30(21)15-8-4-3-5-9-15)12-29-16-17(27(2)20(32)23-18(16)31)22-19(29)28-10-6-7-11-28/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,31,32)
InChIKeyOZQVCHARCYRLTO-UHFFFAOYSA-N
XLogP1.43
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione 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

3-Methyl-7-[2-methyl-3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propyl]-8-(4-methyl-piperidin-1-yl)-3,7-dihydro-purine-2,6-dione
CID 4554732
8-bromo-1,3-dimethyl-7-(2-((1-phenyl-1H-tetrazol-5-yl)thio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 662936
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
7-[3-(1,3-Benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 665009
2-((7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1071239
7-((2-Fluorophenyl)methyl)-3,7-dihydro-1,3-dimethyl-8-((2H-tetrazol-5-ylmethyl)thio)-1H-purine-2,6-dione
CID 1509062
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 3851909
2-{[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-phenylacetamide
CID 3123505
N-(2-Piperidin-1-yl-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 645897
2-(7-Ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 647945
2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-N-[2-(1-piperidinyl)phenyl]acetamide
CID 649970
N-p-Tolyl-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 1172251

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione (CID 3589636) is 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione is CC(CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is OZQVCHARCYRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2S/c1-14(13-33-21-24-25-26-30(21)15-8-4-3-5-9-15)12-29-16-17(27(2)20(32)23-18(16)31)22-19(29)28-10-6-7-11-28/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,23,31,32).
What are the key properties of 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione?
3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 467.56 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).