3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione

C18H15N7O2S2 — CID 122505993

IUPAC3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
SMILESCc1ccc2nc(Sc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cncs3)[nH]c2c1
InChIInChI=1S/C18H15N7O2S2/c1-9-3-4-11-12(5-9)21-16(20-11)29-18-22-14-13(15(26)23-17(27)24(14)2)25(18)7-10-6-19-8-28-10/h3-6,8H,7H2,1-2H3,(H,20,21)(H,23,26,27)
InChIKeyABBSGFODBZCZGU-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.26
Rot. Bonds4

About 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione

3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione (PubChem CID 122505993) has the molecular formula C18H15N7O2S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
PubChem CID122505993
Molecular FormulaC18H15N7O2S2
Molecular Weight425.50 g/mol
Exact Mass425.07
IUPAC Name3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
SMILESCc1ccc2nc(Sc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cncs3)[nH]c2c1
InChIInChI=1S/C18H15N7O2S2/c1-9-3-4-11-12(5-9)21-16(20-11)29-18-22-14-13(15(26)23-17(27)24(14)2)25(18)7-10-6-19-8-28-10/h3-6,8H,7H2,1-2H3,(H,20,21)(H,23,26,27)
InChIKeyABBSGFODBZCZGU-UHFFFAOYSA-N
XLogP2.26
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione (CID 122505993) is 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione is Cc1ccc2nc(Sc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cncs3)[nH]c2c1.
What is the InChIKey of 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione?
The InChIKey is ABBSGFODBZCZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S2/c1-9-3-4-11-12(5-9)21-16(20-11)29-18-22-14-13(15(26)23-17(27)24(14)2)25(18)7-10-6-19-8-28-10/h3-6,8H,7H2,1-2H3,(H,20,21)(H,23,26,27).
What are the key properties of 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione?
3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 425.50 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 122505993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).