(2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate

C19H18ClF6N5O9 — CID 10579607

About (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate

(2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate (PubChem CID 10579607) has the molecular formula C19H18ClF6N5O9 and a molecular weight of 609.82 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate
• PubChem CID: 10579607
• Molecular Formula: C19H18ClF6N5O9
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.07
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate
• SMILES: Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C19H17F6N5O5.ClHO4/c20-18(21,22)9-1-8(2-10(3-9)19(23,24)25)5-34-30-7-28-16-12(15(30)26)27-6-29(16)17-14(33)13(32)11(4-31)35-17;2-1(3,4)5/h1-3,6-7,11,13-14,17,26,31-33H,4-5H2;(H,2,3,4,5)/t11-,13-,14-,17-;/m1./s1
• InChIKey: FOFXWMXPBXNFIF-TZNCIMHNSA-N
• XLogP: -4.18
• TPSA: 232.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate (CID 10579607) is (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate is Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate?

The InChIKey is FOFXWMXPBXNFIF-TZNCIMHNSA-N. The full InChI is InChI=1S/C19H17F6N5O5.ClHO4/c20-18(21,22)9-1-8(2-10(3-9)19(23,24)25)5-34-30-7-28-16-12(15(30)26)27-6-29(16)17-14(33)13(32)11(4-31)35-17;2-1(3,4)5/h1-3,6-7,11,13-14,17,26,31-33H,4-5H2;(H,2,3,4,5)/t11-,13-,14-,17-;/m1./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate?

(2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate has a molecular weight of 609.82 g/mol, XLogP of -4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol perchlorate is sourced from PubChem (CID 10579607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).