1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

C21H26N10O2S — CID 3851909

IUPAC1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H26N10O2S/c1-26-9-11-29(12-10-26)19-22-17-16(18(32)28(3)21(33)27(17)2)30(19)13-14-34-20-23-24-25-31(20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyDJKXQBWOZXQJTP-UHFFFAOYSA-N
MW482.57 g/mol
LogP-0.05
Rot. Bonds6

About 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 3851909) has the molecular formula C21H26N10O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
PubChem CID3851909
Molecular FormulaC21H26N10O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H26N10O2S/c1-26-9-11-29(12-10-26)19-22-17-16(18(32)28(3)21(33)27(17)2)30(19)13-14-34-20-23-24-25-31(20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
InChIKeyDJKXQBWOZXQJTP-UHFFFAOYSA-N
XLogP-0.05
TPSA111.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
1,3,7-Trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
CID 649223
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
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 3073449
Pyrimido(2,1-f)purine-2,4,8(1H,3H,9H)-trione, 1,3-dimethyl-9-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 3074872
7-benzyl-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 662562
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
2-((7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1071239
3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 1397951
7-((2-Fluorophenyl)methyl)-3,7-dihydro-1,3-dimethyl-8-((2H-tetrazol-5-ylmethyl)thio)-1H-purine-2,6-dione
CID 1509062
3-Methyl-7-[2-methyl-3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propyl]-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 3589636

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (CID 3851909) is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is DJKXQBWOZXQJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O2S/c1-26-9-11-29(12-10-26)19-22-17-16(18(32)28(3)21(33)27(17)2)30(19)13-14-34-20-23-24-25-31(20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 482.57 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 3851909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).