1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

C44H44N10O11S — CID 88861298

About 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea

1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 88861298) has the molecular formula C44H44N10O11S and a molecular weight of 920.96 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
• PubChem CID: 88861298
• Molecular Formula: C44H44N10O11S
• Molecular Weight: 920.96 g/mol
• Exact Mass: 920.29
• IUPAC Name: 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
• SMILES: NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(N(CC(c4ccc(O)cc4)c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5O[C@H](c6cc(CO)no6)[C@@H](O)[C@H]5O)c4n3)C2)cc1
• InChI: InChI=1S/C44H44N10O11S/c45-66(62,63)33-15-5-26(6-16-33)47-44(61)48-27-17-18-52(20-27)43-49-40(36-41(50-43)54(23-46-36)42-38(60)37(59)39(64-42)35-19-28(22-55)51-65-35)53(29-7-13-32(58)14-8-29)21-34(24-1-9-30(56)10-2-24)25-3-11-31(57)12-4-25/h1-16,19,23,27,34,37-39,42,55-60H,17-18,20-22H2,(H2,45,62,63)(H2,47,48,61)/t27-,37+,38-,39-,42-/m1/s1
• InChIKey: VPONQGWFKSVECE-NEYQSWJMSA-N
• XLogP: 3.43
• TPSA: 308.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.96
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?

The IUPAC name of 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea (CID 88861298) is 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(N(CC(c4ccc(O)cc4)c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5O[C@H](c6cc(CO)no6)[C@@H](O)[C@H]5O)c4n3)C2)cc1.

What is the InChIKey of 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?

The InChIKey is VPONQGWFKSVECE-NEYQSWJMSA-N. The full InChI is InChI=1S/C44H44N10O11S/c45-66(62,63)33-15-5-26(6-16-33)47-44(61)48-27-17-18-52(20-27)43-49-40(36-41(50-43)54(23-46-36)42-38(60)37(59)39(64-42)35-19-28(22-55)51-65-35)53(29-7-13-32(58)14-8-29)21-34(24-1-9-30(56)10-2-24)25-3-11-31(57)12-4-25/h1-16,19,23,27,34,37-39,42,55-60H,17-18,20-22H2,(H2,45,62,63)(H2,47,48,61)/t27-,37+,38-,39-,42-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea?

1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 920.96 g/mol, XLogP of 3.43, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[6-[N-[2,2-bis(4-hydroxyphenyl)ethyl]-4-hydroxyanilino]-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[3-(hydroxymethyl)-1,2-oxazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 88861298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).