[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

C35H37F2N9O13P2S — CID 142538795

About [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (PubChem CID 142538795) has the molecular formula C35H37F2N9O13P2S and a molecular weight of 923.74 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• PubChem CID: 142538795
• Molecular Formula: C35H37F2N9O13P2S
• Molecular Weight: 923.74 g/mol
• Exact Mass: 923.17
• IUPAC Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
• SMILES: C=CCOP(=O)(OCCC#N)OC1[C@@H](COP(=S)(OCCC#N)OC2C(F)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F
• InChI: InChI=1S/C35H37F2N9O13P2S/c1-2-14-52-60(51,53-15-6-11-38)58-28-23(57-33(26(28)37)46-20-42-27-30(40-19-41-31(27)46)44-32(49)21-8-4-3-5-9-21)18-55-61(62,54-16-7-12-39)59-29-25(36)22(17-47)56-34(29)45-13-10-24(48)43-35(45)50/h2-5,8-10,13,19-20,22-23,25-26,28-29,33-34,47H,1,6-7,14-18H2,(H,43,48,50)(H,40,41,44,49)/t22-,23-,25?,26+,28?,29?,33-,34-,60?,61?/m1/s1
• InChIKey: DCILMJTYVARQTD-UZTZCEHGSA-N
• XLogP: 3.27
• TPSA: 286.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The IUPAC name of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (CID 142538795) is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCC#N)OC1[C@@H](COP(=S)(OCCC#N)OC2C(F)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F.

What is the InChIKey of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

The InChIKey is DCILMJTYVARQTD-UZTZCEHGSA-N. The full InChI is InChI=1S/C35H37F2N9O13P2S/c1-2-14-52-60(51,53-15-6-11-38)58-28-23(57-33(26(28)37)46-20-42-27-30(40-19-41-31(27)46)44-32(49)21-8-4-3-5-9-21)18-55-61(62,54-16-7-12-39)59-29-25(36)22(17-47)56-34(29)45-13-10-24(48)43-35(45)50/h2-5,8-10,13,19-20,22-23,25-26,28-29,33-34,47H,1,6-7,14-18H2,(H,43,48,50)(H,40,41,44,49)/t22-,23-,25?,26+,28?,29?,33-,34-,60?,61?/m1/s1.

What are the key properties of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate has a molecular weight of 923.74 g/mol, XLogP of 3.27, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is sourced from PubChem (CID 142538795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).