7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione

C23H23N7O2S — CID 663276

IUPAC7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N7O2S/c1-28(14-15-8-4-3-5-9-15)22-26-19-18(20(31)27-23(32)29(19)2)30(22)12-13-33-21-24-16-10-6-7-11-17(16)25-21/h3-11H,12-14H2,1-2H3,(H,24,25)(H,27,31,32)
InChIKeyYPIGDDSTJPFMGP-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.73
Rot. Bonds7

About 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione

7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione (PubChem CID 663276) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione
PubChem CID663276
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H23N7O2S/c1-28(14-15-8-4-3-5-9-15)22-26-19-18(20(31)27-23(32)29(19)2)30(22)12-13-33-21-24-16-10-6-7-11-17(16)25-21/h3-11H,12-14H2,1-2H3,(H,24,25)(H,27,31,32)
InChIKeyYPIGDDSTJPFMGP-UHFFFAOYSA-N
XLogP2.73
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione (CID 663276) is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione?
The InChIKey is YPIGDDSTJPFMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-28(14-15-8-4-3-5-9-15)22-26-19-18(20(31)27-23(32)29(19)2)30(22)12-13-33-21-24-16-10-6-7-11-17(16)25-21/h3-11H,12-14H2,1-2H3,(H,24,25)(H,27,31,32).
What are the key properties of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione?
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione has a molecular weight of 461.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 663276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).