bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate

C43H42F2N11O10P — CID 155661064

About bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate

bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate (PubChem CID 155661064) has the molecular formula C43H42F2N11O10P and a molecular weight of 941.85 g/mol. Its IUPAC name is bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate.

Molecular Properties

• Compound Name: bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate
• PubChem CID: 155661064
• Molecular Formula: C43H42F2N11O10P
• Molecular Weight: 941.85 g/mol
• Exact Mass: 941.28
• IUPAC Name: bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate
• SMILES: C=CC[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@]1(CO)CC=C
• InChI: InChI=1S/C43H42F2N11O10P/c1-3-16-42(20-57)32(28(44)40(63-42)55-24-51-30-34(47-22-49-36(30)55)53-38(59)26-12-7-5-8-13-26)65-67(61,62-19-11-18-46)66-33-29(45)41(64-43(33,21-58)17-4-2)56-25-52-31-35(48-23-50-37(31)56)54-39(60)27-14-9-6-10-15-27/h3-10,12-15,22-25,28-29,32-33,40-41,57-58H,1-2,11,16-17,19-21H2,(H,47,49,53,59)(H,48,50,54,60)/t28-,29-,32+,33+,40-,41-,42-,43-/m1/s1
• InChIKey: YPDZUOYHJUYUGE-LIUPMCCDSA-N
• XLogP: 5.33
• TPSA: 272.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate?

The IUPAC name of bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate (CID 155661064) is bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate.

What is the SMILES notation for bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate?

The canonical SMILES for bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate is C=CC[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=O)(OCCC#N)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@]1(CO)CC=C.

What is the InChIKey of bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate?

The InChIKey is YPDZUOYHJUYUGE-LIUPMCCDSA-N. The full InChI is InChI=1S/C43H42F2N11O10P/c1-3-16-42(20-57)32(28(44)40(63-42)55-24-51-30-34(47-22-49-36(30)55)53-38(59)26-12-7-5-8-13-26)65-67(61,62-19-11-18-46)66-33-29(45)41(64-43(33,21-58)17-4-2)56-25-52-31-35(48-23-50-37(31)56)54-39(60)27-14-9-6-10-15-27/h3-10,12-15,22-25,28-29,32-33,40-41,57-58H,1-2,11,16-17,19-21H2,(H,47,49,53,59)(H,48,50,54,60)/t28-,29-,32+,33+,40-,41-,42-,43-/m1/s1.

What are the key properties of bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate?

bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate has a molecular weight of 941.85 g/mol, XLogP of 5.33, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-prop-2-enyloxolan-3-yl] 2-cyanoethyl phosphate is sourced from PubChem (CID 155661064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).