[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium

C35H33F2N5O6P+ — CID 118012835

About [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium

[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium (PubChem CID 118012835) has the molecular formula C35H33F2N5O6P+ and a molecular weight of 688.65 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium
• PubChem CID: 118012835
• Molecular Formula: C35H33F2N5O6P+
• Molecular Weight: 688.65 g/mol
• Exact Mass: 688.21
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium
• SMILES: C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CO[P+](C)=O)[C@H]1O
• InChI: InChI=1S/C35H33F2N5O6P/c1-5-33(36)30(43)34(37,21-47-49(4)44)48-31(33)42-22-38-27-28(42)39-32(40-29(27)46-6-2)41-35(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(45-3)20-18-25/h1,7-20,22,30-31,43H,6,21H2,2-4H3,(H,39,40,41)/q+1/t30-,31+,33+,34+/m0/s1
• InChIKey: LVWJEAIFXNTVAA-WVBWOMQXSA-N
• XLogP: 5.92
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium?

The IUPAC name of [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium (CID 118012835) is [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium.

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

The canonical SMILES for [(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium is C#C[C@]1(F)[C@H](n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CO[P+](C)=O)[C@H]1O.

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

The InChIKey is LVWJEAIFXNTVAA-WVBWOMQXSA-N. The full InChI is InChI=1S/C35H33F2N5O6P/c1-5-33(36)30(43)34(37,21-47-49(4)44)48-31(33)42-22-38-27-28(42)39-32(40-29(27)46-6-2)41-35(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(45-3)20-18-25/h1,7-20,22,30-31,43H,6,21H2,2-4H3,(H,39,40,41)/q+1/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]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium?

[(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium has a molecular weight of 688.65 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 118012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).