[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

C24H31F3N6O10P2S2 — CID 16739190

About [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 16739190) has the molecular formula C24H31F3N6O10P2S2 and a molecular weight of 746.62 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
• PubChem CID: 16739190
• Molecular Formula: C24H31F3N6O10P2S2
• Molecular Weight: 746.62 g/mol
• Exact Mass: 746.10
• IUPAC Name: [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H31F3N6O10P2S2/c1-46-10-8-28-19-16-20(32-22(31-19)47-9-7-24(25,26)27)33(12-29-16)21-18(43-23(35)30-14-5-3-2-4-6-14)17(34)15(42-21)11-41-45(39,40)13-44(36,37)38/h2-6,12,15,17-18,21,34H,7-11,13H2,1H3,(H,30,35)(H,39,40)(H,28,31,32)(H2,36,37,38)/t15-,17-,18-,21-/m1/s1
• InChIKey: GQOZMECRYXJMEH-QTQZEZTPSA-N
• XLogP: 3.86
• TPSA: 227.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The IUPAC name of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 16739190) is [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

What is the SMILES notation for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The canonical SMILES for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)Nc1ccccc1.

What is the InChIKey of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

The InChIKey is GQOZMECRYXJMEH-QTQZEZTPSA-N. The full InChI is InChI=1S/C24H31F3N6O10P2S2/c1-46-10-8-28-19-16-20(32-22(31-19)47-9-7-24(25,26)27)33(12-29-16)21-18(43-23(35)30-14-5-3-2-4-6-14)17(34)15(42-21)11-41-45(39,40)13-44(36,37)38/h2-6,12,15,17-18,21,34H,7-11,13H2,1H3,(H,30,35)(H,39,40)(H,28,31,32)(H2,36,37,38)/t15-,17-,18-,21-/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?

[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 746.62 g/mol, XLogP of 3.86, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 16739190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).