1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

C38H42N12O7 — CID 67542155

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

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 67542155) has the molecular formula C38H42N12O7 and a molecular weight of 778.83 g/mol. Its IUPAC name is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• PubChem CID: 67542155
• Molecular Formula: C38H42N12O7
• Molecular Weight: 778.83 g/mol
• Exact Mass: 778.33
• IUPAC Name: 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)NCc6cccc(O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C38H42N12O7/c1-2-50-46-34(45-47-50)32-30(54)31(55)36(57-32)49-20-41-29-33(39-18-28(22-6-10-25(51)11-7-22)23-8-12-26(52)13-9-23)43-37(44-35(29)49)48-15-14-24(19-48)42-38(56)40-17-21-4-3-5-27(53)16-21/h3-13,16,20,24,28,30-32,36,51-55H,2,14-15,17-19H2,1H3,(H,39,43,44)(H2,40,42,56)/t24?,30-,31+,32-,36+/m0/s1
• InChIKey: YHHCVLIBSPFNRI-GEYKUUFESA-N
• XLogP: 2.26
• TPSA: 253.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.83
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 67542155) is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)NCc6cccc(O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.

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

The InChIKey is YHHCVLIBSPFNRI-GEYKUUFESA-N. The full InChI is InChI=1S/C38H42N12O7/c1-2-50-46-34(45-47-50)32-30(54)31(55)36(57-32)49-20-41-29-33(39-18-28(22-6-10-25(51)11-7-22)23-8-12-26(52)13-9-23)43-37(44-35(29)49)48-15-14-24(19-48)42-38(56)40-17-21-4-3-5-27(53)16-21/h3-13,16,20,24,28,30-32,36,51-55H,2,14-15,17-19H2,1H3,(H,39,43,44)(H2,40,42,56)/t24?,30-,31+,32-,36+/m0/s1.

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

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 778.83 g/mol, XLogP of 2.26, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 67542155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).