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

C34H31F2N5O5 — CID 118019528

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

(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118019528) has the molecular formula C34H31F2N5O5 and a molecular weight of 627.65 g/mol. Its IUPAC name is (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 118019528
• Molecular Formula: C34H31F2N5O5
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.23
• IUPAC Name: (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
• SMILES: C#C[C@@]1(F)C(O)[C@@](F)(CO)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21
• InChI: InChI=1S/C34H31F2N5O5/c1-4-32(35)29(43)33(36,20-42)46-30(32)41-21-37-26-27(41)38-31(39-28(26)45-5-2)40-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(44-3)19-17-24/h1,6-19,21,29-30,42-43H,5,20H2,2-3H3,(H,38,39,40)/t29?,30-,32-,33-/m1/s1
• InChIKey: NRCRRGJTJPVXNY-AOIKVBCXSA-N
• XLogP: 4.53
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118019528) is (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol.

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

The canonical SMILES for (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is C#C[C@@]1(F)C(O)[C@@](F)(CO)O[C@H]1n1cnc2c(OCC)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21.

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

The InChIKey is NRCRRGJTJPVXNY-AOIKVBCXSA-N. The full InChI is InChI=1S/C34H31F2N5O5/c1-4-32(35)29(43)33(36,20-42)46-30(32)41-21-37-26-27(41)38-31(39-28(26)45-5-2)40-34(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(44-3)19-17-24/h1,6-19,21,29-30,42-43H,5,20H2,2-3H3,(H,38,39,40)/t29?,30-,32-,33-/m1/s1.

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

(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 627.65 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118019528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).