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

C38H42F2N12O14P2 — CID 154622092

About [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)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(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate (PubChem CID 154622092) has the molecular formula C38H42F2N12O14P2 and a molecular weight of 990.77 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(hydroxy)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(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
• PubChem CID: 154622092
• Molecular Formula: C38H42F2N12O14P2
• Molecular Weight: 990.77 g/mol
• Exact Mass: 990.24
• IUPAC Name: [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCCC#N)O[C@@H]3C(CO)OC(n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]3F)[C@@H](OP(=O)(O)OCCC#N)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C38H42F2N12O14P2/c1-20(2)33(54)49-38-48-32-27(35(56)50-38)46-19-52(32)37-25(40)29(65-67(57,58)60-14-8-12-42)23(64-37)16-62-68(59,61-13-7-6-11-41)66-28-22(15-53)63-36(24(28)39)51-18-45-26-30(43-17-44-31(26)51)47-34(55)21-9-4-3-5-10-21/h3-5,9-10,17-20,22-25,28-29,36-37,53H,6-8,13-16H2,1-2H3,(H,57,58)(H,43,44,47,55)(H2,48,49,50,54,56)/t22?,23?,24-,25-,28-,29-,36?,37?,68?/m1/s1
• InChIKey: BWAFKXMHQGACIJ-VOQCZBJNSA-N
• XLogP: 3.52
• TPSA: 352.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.77
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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(hydroxy)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(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate (CID 154622092) is [(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)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(hydroxy)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(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate is CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCCC#N)O[C@@H]3C(CO)OC(n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]3F)[C@@H](OP(=O)(O)OCCC#N)[C@H]2F)c(=O)[nH]1.

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

The InChIKey is BWAFKXMHQGACIJ-VOQCZBJNSA-N. The full InChI is InChI=1S/C38H42F2N12O14P2/c1-20(2)33(54)49-38-48-32-27(35(56)50-38)46-19-52(32)37-25(40)29(65-67(57,58)60-14-8-12-42)23(64-37)16-62-68(59,61-13-7-6-11-41)66-28-22(15-53)63-36(24(28)39)51-18-45-26-30(43-17-44-31(26)51)47-34(55)21-9-4-3-5-10-21/h3-5,9-10,17-20,22-25,28-29,36-37,53H,6-8,13-16H2,1-2H3,(H,57,58)(H,43,44,47,55)(H2,48,49,50,54,56)/t22?,23?,24-,25-,28-,29-,36?,37?,68?/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(hydroxy)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(hydroxy)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 990.77 g/mol, XLogP of 3.52, 21 rotatable bonds, 5 hydrogen bond donors, and 22 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(hydroxy)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 154622092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).