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

C16H18N8O4 — CID 44659019

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

(2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44659019) has the molecular formula C16H18N8O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 44659019
• Molecular Formula: C16H18N8O4
• Molecular Weight: 386.37 g/mol
• Exact Mass: 386.15
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-2-1-3-18-4-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)/b21-5+/t9-,11-,12-,15-/m1/s1
• InChIKey: YAVGDTPEUHQIRH-BXVYHQHUSA-N
• XLogP: -1.14
• TPSA: 176.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.37
LogP ≤ 5	-1.14
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 (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44659019) is (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is YAVGDTPEUHQIRH-BXVYHQHUSA-N. The full InChI is InChI=1S/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-2-1-3-18-4-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)/b21-5+/t9-,11-,12-,15-/m1/s1.

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

(2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 386.37 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44659019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).