(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid

C11H14F3N5O7S — CID 87060048

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid (PubChem CID 87060048) has the molecular formula C11H14F3N5O7S and a molecular weight of 417.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
• PubChem CID: 87060048
• Molecular Formula: C11H14F3N5O7S
• Molecular Weight: 417.32 g/mol
• Exact Mass: 417.06
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C10H13N5O4.CHF3O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;2-1(3,4)8(5,6)7/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);(H,5,6,7)/t4-,6-,7-,10-;/m1./s1
• InChIKey: QMMYKDUNFCCGTB-MCDZGGTQSA-N
• XLogP: -1.59
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid (CID 87060048) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid?

The InChIKey is QMMYKDUNFCCGTB-MCDZGGTQSA-N. The full InChI is InChI=1S/C10H13N5O4.CHF3O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;2-1(3,4)8(5,6)7/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);(H,5,6,7)/t4-,6-,7-,10-;/m1./s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid has a molecular weight of 417.32 g/mol, XLogP of -1.59, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid is sourced from PubChem (CID 87060048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).