(2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H20N8O4 — CID 163077533

About (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163077533) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 163077533
• Molecular Formula: C20H20N8O4
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.16
• IUPAC Name: (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(NN=Cc1ccnc3ccccc13)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H20N8O4/c21-17-14-18(24-9-23-17)28(19-16(31)15(30)13(8-29)32-19)20(26-14)27-25-7-10-5-6-22-12-4-2-1-3-11(10)12/h1-7,9,13,15-16,19,29-31H,8H2,(H,26,27)(H2,21,23,24)/t13-,15-,16-,19+/m1/s1
• InChIKey: MXYYYAAHYYMFPZ-ZIGSKRJUSA-N
• XLogP: 0.01
• TPSA: 176.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163077533) is (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NN=Cc1ccnc3ccccc13)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is MXYYYAAHYYMFPZ-ZIGSKRJUSA-N. The full InChI is InChI=1S/C20H20N8O4/c21-17-14-18(24-9-23-17)28(19-16(31)15(30)13(8-29)32-19)20(26-14)27-25-7-10-5-6-22-12-4-2-1-3-11(10)12/h1-7,9,13,15-16,19,29-31H,8H2,(H,26,27)(H2,21,23,24)/t13-,15-,16-,19+/m1/s1.

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

(2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 436.43 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163077533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).