(2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

C16H22F3N5O5S — CID 67580801

About (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 67580801) has the molecular formula C16H22F3N5O5S and a molecular weight of 453.44 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 67580801
• Molecular Formula: C16H22F3N5O5S
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.13
• IUPAC Name: (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
• SMILES: COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
• InChI: InChI=1S/C16H22F3N5O5S/c1-28-4-3-20-12-9-13(23-15(22-12)30-5-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)29-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10?,11?,14-/m1/s1
• InChIKey: CQDYALLAOQSJIY-BUTJNPDOSA-N
• XLogP: 0.54
• TPSA: 134.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol (CID 67580801) is (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol.

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

The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol is COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.

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

The InChIKey is CQDYALLAOQSJIY-BUTJNPDOSA-N. The full InChI is InChI=1S/C16H22F3N5O5S/c1-28-4-3-20-12-9-13(23-15(22-12)30-5-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)29-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10?,11?,14-/m1/s1.

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

(2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 453.44 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 67580801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).