(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol

C35H33F2N5O4 — CID 90251506

About (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol

(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol (PubChem CID 90251506) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
• PubChem CID: 90251506
• Molecular Formula: C35H33F2N5O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
• SMILES: C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CC)[C@H]1O
• InChI: InChI=1S/C35H33F2N5O4/c1-5-33(36)30(43)34(37,6-2)46-31(33)42-22-38-27-28(42)39-32(40-29(27)45-7-3)41-35(23-14-10-8-11-15-23,24-16-12-9-13-17-24)25-18-20-26(44-4)21-19-25/h1,8-22,30-31,43H,6-7H2,2-4H3,(H,39,40,41)/t30-,31+,33+,34+/m0/s1
• InChIKey: CVZIYBNZLYOWFD-WVBWOMQXSA-N
• XLogP: 5.94
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol?

The IUPAC name of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol (CID 90251506) is (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol is C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CC)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol?

The InChIKey is CVZIYBNZLYOWFD-WVBWOMQXSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c1-5-33(36)30(43)34(37,6-2)46-31(33)42-22-38-27-28(42)39-32(40-29(27)45-7-3)41-35(23-14-10-8-11-15-23,24-16-12-9-13-17-24)25-18-20-26(44-4)21-19-25/h1,8-22,30-31,43H,6-7H2,2-4H3,(H,39,40,41)/t30-,31+,33+,34+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol?

(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol has a molecular weight of 625.68 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol is sourced from PubChem (CID 90251506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).