2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate

C61H64N18O11S3 — CID 157138519

IUPAC2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21.CC(C)(C)OC(=O)n1c(=O)n(C2CCSCC2)c2nc(-n3cnc4ccccc43)ncc21.O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C22H24N6O5S.C22H24N6O3S.C17H16N6O3S/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;1-22(2,3)31-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-32-11-9-14;24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-27(25,26)8-6-11/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,8-11H2,1-3H3;1-4,9-11H,5-8H2,(H,20,24)
InChIKeyAJXKCACKKVRDTL-UHFFFAOYSA-N
MW1321.50 g/mol
LogP7.46
Rot. Bonds6

About 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate

2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate (PubChem CID 157138519) has the molecular formula C61H64N18O11S3 and a molecular weight of 1321.50 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate
PubChem CID157138519
Molecular FormulaC61H64N18O11S3
Molecular Weight1321.50 g/mol
Exact Mass1320.42
IUPAC Name2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21.CC(C)(C)OC(=O)n1c(=O)n(C2CCSCC2)c2nc(-n3cnc4ccccc43)ncc21.O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C22H24N6O5S.C22H24N6O3S.C17H16N6O3S/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;1-22(2,3)31-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-32-11-9-14;24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-27(25,26)8-6-11/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,8-11H2,1-3H3;1-4,9-11H,5-8H2,(H,20,24)
InChIKeyAJXKCACKKVRDTL-UHFFFAOYSA-N
XLogP7.46
TPSA343.33 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.50
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate
CID 59846477
Tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(1-oxothian-4-yl)purine-7-carboxylate
CID 59846549
Tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane
CID 158209835
N-[dihydroxy(methyl)-lambda4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-methylpiperidin-4-amine;N-[dihydroxy(methyl)-lambda4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;N-[ethyl(dihydroxy)-lambda4-sulfanyl]-1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-amine;1-[4-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylpropan-2-ol;N-[1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]acetamide;1-[1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-3-methylurea;2-[5-fluoro-2-(4-propylsulfonylpiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;methyl N-[1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 160238179
tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-5-piperazin-1-yl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-piperidin-4-yl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine;methane
CID 160323193
tert-butyl 4-[6-(2-fluoro-4-isocyanoanilino)purin-9-yl]piperidine-1-carboxylate;N-(2-fluoro-4-methylsulfonylphenyl)-9-(1-pyrimidin-2-ylpiperidin-4-yl)purin-6-amine;propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)purin-9-yl]piperidine-1-carboxylate
CID 160461725
1-Tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one;tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]azetidine-1-carboxylate;3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
CID 160536196
(2R)-2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide;2-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide;(2R)-2-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide;(2R)-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide;(2S)-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 160930979
[4-[2-(2-amino-5-fluoroanilino)-8-oxo-7H-purin-9-yl]cyclohexyl] imidazole-1-carboxylate;[4-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]cyclohexyl] imidazole-1-carboxylate;[4-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-8-oxo-7H-purin-9-yl]cyclohexyl] imidazole-1-carboxylate
CID 161525382
2-(benzimidazol-1-yl)-9-(1-oxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(1-oxothian-4-yl)purine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate
CID 161593792
1-[4-[5-methyl-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]ethanone;N-[1-[5-methyl-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide;methyl-methylidene-[[1-[5-methyl-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-oxo-lambda6-sulfane;1-methyl-2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]benzimidazole;1-methyl-2-[3-methyl-6-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]benzimidazole;1-methyl-2-[5-methyl-2-(4-methylsulfonylpiperidin-1-yl)-4-pyridinyl]benzimidazole
CID 161743777
Tert-butyl 4-[4-[2-(1-hydroxypyrimidin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]sulfonylpiperidine-1-carboxylate;tert-butyl 4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]sulfonylpiperidine-1-carboxylate;4-[[4-[4-[2-(1-hydroxypyridin-1-ium-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]sulfonylpiperidin-1-yl]methyl]pyridin-2-amine;4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]sulfonylpiperidin-1-yl]methyl]pyridin-2-amine
CID 161953878

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate (CID 157138519) is 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate is CC(C)(C)OC(=O)n1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(-n3cnc4ccccc43)ncc21.CC(C)(C)OC(=O)n1c(=O)n(C2CCSCC2)c2nc(-n3cnc4ccccc43)ncc21.O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate?
The InChIKey is AJXKCACKKVRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S.C22H24N6O3S.C17H16N6O3S/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;1-22(2,3)31-21(30)28-17-12-23-19(26-13-24-15-6-4-5-7-16(15)26)25-18(17)27(20(28)29)14-8-10-32-11-9-14;24-17-20-13-9-18-16(22-10-19-12-3-1-2-4-14(12)22)21-15(13)23(17)11-5-7-27(25,26)8-6-11/h4-7,12-14H,8-11H2,1-3H3;4-7,12-14H,8-11H2,1-3H3;1-4,9-11H,5-8H2,(H,20,24).
What are the key properties of 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate?
2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate has a molecular weight of 1321.50 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate is sourced from PubChem (CID 157138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).