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

C18H17ClF3N7O4 — CID 155430991

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

2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155430991) has the molecular formula C18H17ClF3N7O4 and a molecular weight of 487.83 g/mol. Its IUPAC name is 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 155430991
• Molecular Formula: C18H17ClF3N7O4
• Molecular Weight: 487.83 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)nc2c1ncn2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C18H17ClF3N7O4/c19-9-2-1-7(3-8(9)18(20,21)22)4-25-28-17-26-14(23)11-15(27-17)29(6-24-11)16-13(32)12(31)10(5-30)33-16/h1-4,6,10,12-13,16,30-32H,5H2,(H3,23,26,27,28)/b25-4+
• InChIKey: SGWJWJOGVJLXDP-PFKHKWDZSA-N
• XLogP: 1.14
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.83
LogP ≤ 5	1.14
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 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155430991) is 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)nc2c1ncn2C1OC(CO)C(O)C1O.

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

The InChIKey is SGWJWJOGVJLXDP-PFKHKWDZSA-N. The full InChI is InChI=1S/C18H17ClF3N7O4/c19-9-2-1-7(3-8(9)18(20,21)22)4-25-28-17-26-14(23)11-15(27-17)29(6-24-11)16-13(32)12(31)10(5-30)33-16/h1-4,6,10,12-13,16,30-32H,5H2,(H3,23,26,27,28)/b25-4+.

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

2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 487.83 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155430991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).