(1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol

C21H25F2N10O6PS — CID 167078630

About (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol

(1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol (PubChem CID 167078630) has the molecular formula C21H25F2N10O6PS and a molecular weight of 614.53 g/mol. Its IUPAC name is (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol
• PubChem CID: 167078630
• Molecular Formula: C21H25F2N10O6PS
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.14
• IUPAC Name: (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1CC(COP(O)(=S)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C21H25F2N10O6PS/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8(15(11)35)3-37-40(36,41)39-16-10(2-34)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21,34-35H,1-3H2,(H,36,41)(H2,24,26,28)(H2,25,27,29)/t8?,9-,10-,11+,12-,15-,16-,21-,40?/m1/s1
• InChIKey: WTYDVOFRQBKHCR-HZZPHTLQSA-N
• XLogP: -0.06
• TPSA: 227.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol?

The IUPAC name of (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol (CID 167078630) is (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol.

What is the SMILES notation for (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol?

The canonical SMILES for (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol is Nc1ncnc2c1ncn2[C@@H]1CC(COP(O)(=S)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1F.

What is the InChIKey of (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol?

The InChIKey is WTYDVOFRQBKHCR-HZZPHTLQSA-N. The full InChI is InChI=1S/C21H25F2N10O6PS/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8(15(11)35)3-37-40(36,41)39-16-10(2-34)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21,34-35H,1-3H2,(H,36,41)(H2,24,26,28)(H2,25,27,29)/t8?,9-,10-,11+,12-,15-,16-,21-,40?/m1/s1.

What are the key properties of (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol?

(1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol has a molecular weight of 614.53 g/mol, XLogP of -0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 167078630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).