(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

C16H21Cl2F3N5O5PS2 — CID 157167498

About (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 157167498) has the molecular formula C16H21Cl2F3N5O5PS2 and a molecular weight of 586.38 g/mol. Its IUPAC name is (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 157167498
• Molecular Formula: C16H21Cl2F3N5O5PS2
• Molecular Weight: 586.38 g/mol
• Exact Mass: 585.01
• IUPAC Name: (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(Cl)Cl)C(O)[C@@H]1O
• InChI: InChI=1S/C16H21Cl2F3N5O5PS2/c1-33-5-3-22-12-9-13(25-15(24-12)34-4-2-16(19,20)21)26(7-23-9)14-11(28)10(27)8(31-14)6-30-32(17,18)29/h7-8,10-11,14,27-28H,2-6H2,1H3,(H,22,24,25)/t8-,10?,11+,14-/m1/s1
• InChIKey: ANBUSMIUVXBEPC-PODXTCKDSA-N
• XLogP: 3.87
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol (CID 157167498) is (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(Cl)Cl)C(O)[C@@H]1O.

What is the InChIKey of (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol?

The InChIKey is ANBUSMIUVXBEPC-PODXTCKDSA-N. The full InChI is InChI=1S/C16H21Cl2F3N5O5PS2/c1-33-5-3-22-12-9-13(25-15(24-12)34-4-2-16(19,20)21)26(7-23-9)14-11(28)10(27)8(31-14)6-30-32(17,18)29/h7-8,10-11,14,27-28H,2-6H2,1H3,(H,22,24,25)/t8-,10?,11+,14-/m1/s1.

What are the key properties of (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol?

(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 586.38 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 157167498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).