1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

C39H43N11O10S — CID 59497034

About 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (PubChem CID 59497034) has the molecular formula C39H43N11O10S and a molecular weight of 857.91 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• PubChem CID: 59497034
• Molecular Formula: C39H43N11O10S
• Molecular Weight: 857.91 g/mol
• Exact Mass: 857.29
• IUPAC Name: 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• SMILES: NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](N6C(=O)NC(CO)C6=O)[C@@H](O)[C@H]5O)c4n3)C2)c1
• InChI: InChI=1S/C39H43N11O10S/c40-61(59,60)26-3-1-2-22(14-26)43-38(57)44-23-12-13-48(17-23)37-46-34(41-16-27(20-4-8-24(52)9-5-20)21-6-10-25(53)11-7-21)31-35(47-37)49(19-42-31)29-15-30(33(55)32(29)54)50-36(56)28(18-51)45-39(50)58/h1-11,14,19,23,27-30,32-33,51-55H,12-13,15-18H2,(H,45,58)(H2,40,59,60)(H,41,46,47)(H2,43,44,57)/t23-,28?,29-,30+,32+,33-/m1/s1
• InChIKey: JHDRODNYCVVGIR-PZLRBOACSA-N
• XLogP: 0.48
• TPSA: 310.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.91
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (CID 59497034) is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](N6C(=O)NC(CO)C6=O)[C@@H](O)[C@H]5O)c4n3)C2)c1.

What is the InChIKey of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The InChIKey is JHDRODNYCVVGIR-PZLRBOACSA-N. The full InChI is InChI=1S/C39H43N11O10S/c40-61(59,60)26-3-1-2-22(14-26)43-38(57)44-23-12-13-48(17-23)37-46-34(41-16-27(20-4-8-24(52)9-5-20)21-6-10-25(53)11-7-21)31-35(47-37)49(19-42-31)29-15-30(33(55)32(29)54)50-36(56)28(18-51)45-39(50)58/h1-11,14,19,23,27-30,32-33,51-55H,12-13,15-18H2,(H,45,58)(H2,40,59,60)(H,41,46,47)(H2,43,44,57)/t23-,28?,29-,30+,32+,33-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 857.91 g/mol, XLogP of 0.48, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 59497034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).