[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid

C20H25F2N7O13P2S — CID 10259194

About [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid (PubChem CID 10259194) has the molecular formula C20H25F2N7O13P2S and a molecular weight of 703.47 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
• PubChem CID: 10259194
• Molecular Formula: C20H25F2N7O13P2S
• Molecular Weight: 703.47 g/mol
• Exact Mass: 703.07
• IUPAC Name: [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
• SMILES: NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C20H25F2N7O13P2S/c21-20(22,43(35,36)39-1-7-10(30)12(32)14(41-7)18-28-6(3-45-18)16(24)34)44(37,38)40-2-8-11(31)13(33)19(42-8)29-5-27-9-15(23)25-4-26-17(9)29/h3-5,7-8,10-14,19,30-33H,1-2H2,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t7-,8+,10-,11+,12-,13+,14-,19+/m1/s1
• InChIKey: UJHDGCFBTZKGCD-DVEZZWKBSA-N
• XLogP: -1.60
• TPSA: 318.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.47
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
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 [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid?

The IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid (CID 10259194) is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid.

What is the SMILES notation for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid?

The canonical SMILES for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid is NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid?

The InChIKey is UJHDGCFBTZKGCD-DVEZZWKBSA-N. The full InChI is InChI=1S/C20H25F2N7O13P2S/c21-20(22,43(35,36)39-1-7-10(30)12(32)14(41-7)18-28-6(3-45-18)16(24)34)44(37,38)40-2-8-11(31)13(33)19(42-8)29-5-27-9-15(23)25-4-26-17(9)29/h3-5,7-8,10-14,19,30-33H,1-2H2,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t7-,8+,10-,11+,12-,13+,14-,19+/m1/s1.

What are the key properties of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid?

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid has a molecular weight of 703.47 g/mol, XLogP of -1.60, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid is sourced from PubChem (CID 10259194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).