(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H16F3N5O4 — CID 11654999

About (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11654999) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 11654999
• Molecular Formula: C19H16F3N5O4
• Molecular Weight: 435.36 g/mol
• Exact Mass: 435.12
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(C#Cc1ccc(C(F)(F)F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H16F3N5O4/c20-19(21,22)10-4-1-9(2-5-10)3-6-12-26-13-16(23)24-8-25-17(13)27(12)18-15(30)14(29)11(7-28)31-18/h1-2,4-5,8,11,14-15,18,28-30H,7H2,(H2,23,24,25)/t11-,14-,15-,18-/m1/s1
• InChIKey: SBGRWYLKZSXVRN-XKLVTHTNSA-N
• XLogP: 0.44
• TPSA: 139.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.36
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11654999) is (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(C#Cc1ccc(C(F)(F)F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is SBGRWYLKZSXVRN-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c20-19(21,22)10-4-1-9(2-5-10)3-6-12-26-13-16(23)24-8-25-17(13)27(12)18-15(30)14(29)11(7-28)31-18/h1-2,4-5,8,11,14-15,18,28-30H,7H2,(H2,23,24,25)/t11-,14-,15-,18-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 435.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11654999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).