[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate

C41H46F2N12O14P2 — CID 154622090

About [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate

[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate (PubChem CID 154622090) has the molecular formula C41H46F2N12O14P2 and a molecular weight of 1030.83 g/mol. Its IUPAC name is [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate.

Molecular Properties

• Compound Name: [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
• PubChem CID: 154622090
• Molecular Formula: C41H46F2N12O14P2
• Molecular Weight: 1030.83 g/mol
• Exact Mass: 1030.27
• IUPAC Name: [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
• SMILES: C=CCOP(=O)(OCCC#N)O[C@@H]1C(COP(=O)(OCCCC#N)O[C@@H]2C(CO)OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]2F)OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H]1F
• InChI: InChI=1S/C41H46F2N12O14P2/c1-4-15-62-70(60,64-17-10-14-45)69-32-26(67-40(28(32)43)55-22-49-30-35(55)51-41(53-38(30)59)52-36(57)23(2)3)19-65-71(61,63-16-9-8-13-44)68-31-25(18-56)66-39(27(31)42)54-21-48-29-33(46-20-47-34(29)54)50-37(58)24-11-6-5-7-12-24/h4-7,11-12,20-23,25-28,31-32,39-40,56H,1,8-10,15-19H2,2-3H3,(H,46,47,50,58)(H2,51,52,53,57,59)/t25?,26?,27-,28-,31-,32-,39?,40?,70?,71?/m1/s1
• InChIKey: HVUQCCJYTMBWRN-IEYUTUTCSA-N
• XLogP: 4.73
• TPSA: 341.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate?

The IUPAC name of [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate (CID 154622090) is [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate.

What is the SMILES notation for [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate?

The canonical SMILES for [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate is C=CCOP(=O)(OCCC#N)O[C@@H]1C(COP(=O)(OCCCC#N)O[C@@H]2C(CO)OC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]2F)OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H]1F.

What is the InChIKey of [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate?

The InChIKey is HVUQCCJYTMBWRN-IEYUTUTCSA-N. The full InChI is InChI=1S/C41H46F2N12O14P2/c1-4-15-62-70(60,64-17-10-14-45)69-32-26(67-40(28(32)43)55-22-49-30-35(55)51-41(53-38(30)59)52-36(57)23(2)3)19-65-71(61,63-16-9-8-13-44)68-31-25(18-56)66-39(27(31)42)54-21-48-29-33(46-20-47-34(29)54)50-37(58)24-11-6-5-7-12-24/h4-7,11-12,20-23,25-28,31-32,39-40,56H,1,8-10,15-19H2,2-3H3,(H,46,47,50,58)(H2,51,52,53,57,59)/t25?,26?,27-,28-,31-,32-,39?,40?,70?,71?/m1/s1.

What are the key properties of [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate?

[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate has a molecular weight of 1030.83 g/mol, XLogP of 4.73, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate is sourced from PubChem (CID 154622090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).