1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

C37H41N13O6S — CID 67542601

About 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (PubChem CID 67542601) has the molecular formula C37H41N13O6S and a molecular weight of 795.89 g/mol. Its IUPAC name is 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• PubChem CID: 67542601
• Molecular Formula: C37H41N13O6S
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.30
• IUPAC Name: 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C37H41N13O6S/c1-2-50-46-33(45-47-50)31-29(51)30(52)35(56-31)49-21-40-28-32(39-19-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23)43-36(44-34(28)49)48-17-16-25(20-48)42-37(53)41-24-14-9-15-26(18-24)57(38,54)55/h3-15,18,21,25,27,29-31,35,51-52H,2,16-17,19-20H2,1H3,(H2,38,54,55)(H,39,43,44)(H2,41,42,53)/t25?,29-,30+,31-,35+/m0/s1
• InChIKey: JAHCLHIMTAYVEL-ZXNFFLIHSA-N
• XLogP: 2.12
• TPSA: 253.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The IUPAC name of 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (CID 67542601) is 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The canonical SMILES for 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The InChIKey is JAHCLHIMTAYVEL-ZXNFFLIHSA-N. The full InChI is InChI=1S/C37H41N13O6S/c1-2-50-46-33(45-47-50)31-29(51)30(52)35(56-31)49-21-40-28-32(39-19-27(22-10-5-3-6-11-22)23-12-7-4-8-13-23)43-36(44-34(28)49)48-17-16-25(20-48)42-37(53)41-24-14-9-15-26(18-24)57(38,54)55/h3-15,18,21,25,27,29-31,35,51-52H,2,16-17,19-20H2,1H3,(H2,38,54,55)(H,39,43,44)(H2,41,42,53)/t25?,29-,30+,31-,35+/m0/s1.

What are the key properties of 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 795.89 g/mol, XLogP of 2.12, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 67542601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).