1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

C38H42N12O8 — CID 67542118

About 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 67542118) has the molecular formula C38H42N12O8 and a molecular weight of 794.83 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• PubChem CID: 67542118
• Molecular Formula: C38H42N12O8
• Molecular Weight: 794.83 g/mol
• Exact Mass: 794.32
• IUPAC Name: 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• SMILES: O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4O[C@H](c5nnn(CCO)n5)[C@@H](O)[C@@H]4O)c3n2)C1
• InChI: InChI=1S/C38H42N12O8/c51-15-14-50-46-34(45-47-50)32-30(55)31(56)36(58-32)49-20-41-29-33(39-18-28(22-4-8-25(52)9-5-22)23-6-10-26(53)11-7-23)43-37(44-35(29)49)48-13-12-24(19-48)42-38(57)40-17-21-2-1-3-27(54)16-21/h1-11,16,20,24,28,30-32,36,51-56H,12-15,17-19H2,(H,39,43,44)(H2,40,42,57)/t24-,30+,31+,32+,36-/m1/s1
• InChIKey: XOGDTUXVVNTQDE-JXXCOJOVSA-N
• XLogP: 1.24
• TPSA: 274.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.83
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 67542118) is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4O[C@H](c5nnn(CCO)n5)[C@@H](O)[C@@H]4O)c3n2)C1.

What is the InChIKey of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

The InChIKey is XOGDTUXVVNTQDE-JXXCOJOVSA-N. The full InChI is InChI=1S/C38H42N12O8/c51-15-14-50-46-34(45-47-50)32-30(55)31(56)36(58-32)49-20-41-29-33(39-18-28(22-4-8-25(52)9-5-22)23-6-10-26(53)11-7-23)43-37(44-35(29)49)48-13-12-24(19-48)42-38(57)40-17-21-2-1-3-27(54)16-21/h1-11,16,20,24,28,30-32,36,51-56H,12-15,17-19H2,(H,39,43,44)(H2,40,42,57)/t24-,30+,31+,32+,36-/m1/s1.

What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 794.83 g/mol, XLogP of 1.24, 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-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 67542118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).