(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H18F3N7O4 — CID 166042320

About (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 166042320) has the molecular formula C18H18F3N7O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 166042320
• Molecular Formula: C18H18F3N7O4
• Molecular Weight: 453.38 g/mol
• Exact Mass: 453.14
• IUPAC Name: (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O
• InChI: InChI=1S/C18H18F3N7O4/c19-18(20,21)9-3-1-8(2-4-9)5-24-27-17-25-14(22)11-15(26-17)28(7-23-11)16-13(31)12(30)10(6-29)32-16/h1-5,7,10,12-13,16,29-31H,6H2,(H3,22,25,26,27)/b24-5+/t10-,12+,13?,16-/m1/s1
• InChIKey: NWBCWRIQUQNCRT-HZJAWQOYSA-N
• XLogP: 0.48
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 166042320) is (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O.

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

The InChIKey is NWBCWRIQUQNCRT-HZJAWQOYSA-N. The full InChI is InChI=1S/C18H18F3N7O4/c19-18(20,21)9-3-1-8(2-4-9)5-24-27-17-25-14(22)11-15(26-17)28(7-23-11)16-13(31)12(30)10(6-29)32-16/h1-5,7,10,12-13,16,29-31H,6H2,(H3,22,25,26,27)/b24-5+/t10-,12+,13?,16-/m1/s1.

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

(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 453.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 166042320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).