tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate

C22H24N6O5S — CID 59846477

IUPACtert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21
InChIInChI=1S/C22H24N6O5S/c1-22(2,3)33-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-34(31,32)11-9-14/h4-7,12-14H,8-11H2,1-3H3
InChIKeyBVDGPOVXLWFKOD-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate

tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate (PubChem CID 59846477) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate
PubChem CID59846477
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Nametert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21
InChIInChI=1S/C22H24N6O5S/c1-22(2,3)33-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-34(31,32)11-9-14/h4-7,12-14H,8-11H2,1-3H3
InChIKeyBVDGPOVXLWFKOD-UHFFFAOYSA-N
XLogP2.46
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate?
The IUPAC name of tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate (CID 59846477) is tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate is CC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21.
What is the InChIKey of tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate?
The InChIKey is BVDGPOVXLWFKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-22(2,3)33-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-34(31,32)11-9-14/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate?
tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate is sourced from PubChem (CID 59846477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).