[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate

C40H42FN5O5 — CID 166508179

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 166508179) has the molecular formula C40H42FN5O5 and a molecular weight of 691.80 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
• PubChem CID: 166508179
• Molecular Formula: C40H42FN5O5
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.32
• IUPAC Name: [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
• SMILES: C#C[C@]1(COC(=O)C(CCC)CCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C40H42FN5O5/c1-5-14-27(15-6-2)37(48)50-25-39(7-3)32(47)24-33(51-39)46-26-42-34-35(43-38(41)44-36(34)46)45-40(28-16-10-8-11-17-28,29-18-12-9-13-19-29)30-20-22-31(49-4)23-21-30/h3,8-13,16-23,26-27,32-33,47H,5-6,14-15,24-25H2,1-2,4H3,(H,43,44,45)/t32-,33+,39+/m0/s1
• InChIKey: YEMWVYDPICHBMF-SXEKBIGRSA-N
• XLogP: 6.79
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
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 [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?

The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate (CID 166508179) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate.

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

The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate is C#C[C@]1(COC(=O)C(CCC)CCC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1O.

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

The InChIKey is YEMWVYDPICHBMF-SXEKBIGRSA-N. The full InChI is InChI=1S/C40H42FN5O5/c1-5-14-27(15-6-2)37(48)50-25-39(7-3)32(47)24-33(51-39)46-26-42-34-35(43-38(41)44-36(34)46)45-40(28-16-10-8-11-17-28,29-18-12-9-13-19-29)30-20-22-31(49-4)23-21-30/h3,8-13,16-23,26-27,32-33,47H,5-6,14-15,24-25H2,1-2,4H3,(H,43,44,45)/t32-,33+,39+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate?

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 691.80 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 166508179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).