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

C38H42N12O6 — CID 67542515

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

1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 67542515) has the molecular formula C38H42N12O6 and a molecular weight of 762.83 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• PubChem CID: 67542515
• Molecular Formula: C38H42N12O6
• Molecular Weight: 762.83 g/mol
• Exact Mass: 762.34
• IUPAC Name: 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• SMILES: O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nnn(CCO)n5)[C@@H](O)[C@@H]4O)c3n2)C1
• InChI: InChI=1S/C38H42N12O6/c51-17-16-50-46-34(45-47-50)32-30(53)31(54)36(56-32)49-22-41-29-33(39-20-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25)43-37(44-35(29)49)48-15-14-26(21-48)42-38(55)40-19-23-8-7-13-27(52)18-23/h1-13,18,22,26,28,30-32,36,51-54H,14-17,19-21H2,(H,39,43,44)(H2,40,42,55)/t26-,30+,31+,32+,36-/m1/s1
• InChIKey: OYKVFMHXLQGMJJ-LWYULDGHSA-N
• XLogP: 1.82
• TPSA: 233.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.83
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 67542515) is 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)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-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

The InChIKey is OYKVFMHXLQGMJJ-LWYULDGHSA-N. The full InChI is InChI=1S/C38H42N12O6/c51-17-16-50-46-34(45-47-50)32-30(53)31(54)36(56-32)49-22-41-29-33(39-20-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25)43-37(44-35(29)49)48-15-14-26(21-48)42-38(55)40-19-23-8-7-13-27(52)18-23/h1-13,18,22,26,28,30-32,36,51-54H,14-17,19-21H2,(H,39,43,44)(H2,40,42,55)/t26-,30+,31+,32+,36-/m1/s1.

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

1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 762.83 g/mol, XLogP of 1.82, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[2-(2-hydroxyethyl)tetrazol-5-yl]oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 67542515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).