[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate

C33H33F2N7O13P2S — CID 170262388

About [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 170262388) has the molecular formula C33H33F2N7O13P2S and a molecular weight of 867.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 170262388
• Molecular Formula: C33H33F2N7O13P2S
• Molecular Weight: 867.67 g/mol
• Exact Mass: 867.13
• IUPAC Name: [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](F)[C@H]1OP(=O)(OC[C@@H]1C[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O1)SCc1ccc(C(=O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C33H33F2N7O13P2S/c34-22-11-21(53-31(22)41-10-9-24(44)40-33(41)46)12-52-57(50,58-14-17-1-3-18(4-2-17)27(45)19-5-7-20(43)8-6-19)55-28-25(35)23(13-51-56(47,48)49)54-32(28)42-16-39-26-29(36)37-15-38-30(26)42/h1-10,15-16,21-23,25,28,31-32,43H,11-14H2,(H2,36,37,38)(H,40,44,46)(H2,47,48,49)/t21-,22+,23+,25+,28+,31+,32+,57?/m0/s1
• InChIKey: ODOUUSRRDHDOAT-GYQMMVNTSA-N
• XLogP: 3.31
• TPSA: 282.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate (CID 170262388) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](F)[C@H]1OP(=O)(OC[C@@H]1C[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O1)SCc1ccc(C(=O)c2ccc(O)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is ODOUUSRRDHDOAT-GYQMMVNTSA-N. The full InChI is InChI=1S/C33H33F2N7O13P2S/c34-22-11-21(53-31(22)41-10-9-24(44)40-33(41)46)12-52-57(50,58-14-17-1-3-18(4-2-17)27(45)19-5-7-20(43)8-6-19)55-28-25(35)23(13-51-56(47,48)49)54-32(28)42-16-39-26-29(36)37-15-38-30(26)42/h1-10,15-16,21-23,25,28,31-32,43H,11-14H2,(H2,36,37,38)(H,40,44,46)(H2,47,48,49)/t21-,22+,23+,25+,28+,31+,32+,57?/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 867.67 g/mol, XLogP of 3.31, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]phosphoryl]oxy-3-fluorooxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170262388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).