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

C15H17N9O4 — CID 67829224

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67829224) has the molecular formula C15H17N9O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 67829224
• Molecular Formula: C15H17N9O4
• Molecular Weight: 387.36 g/mol
• Exact Mass: 387.14
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(NN=Cc2cnccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H17N9O4/c16-12-9-13(22-15(21-12)23-20-4-7-3-17-1-2-18-7)24(6-19-9)14-11(27)10(26)8(5-25)28-14/h1-4,6,8,10-11,14,25-27H,5H2,(H3,16,21,22,23)/t8-,10-,11-,14-/m1/s1
• InChIKey: VKQDHCHSZIBVGV-IDTAVKCVSA-N
• XLogP: -1.74
• TPSA: 189.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.36
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67829224) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NN=Cc2cnccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is VKQDHCHSZIBVGV-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H17N9O4/c16-12-9-13(22-15(21-12)23-20-4-7-3-17-1-2-18-7)24(6-19-9)14-11(27)10(26)8(5-25)28-14/h1-4,6,8,10-11,14,25-27H,5H2,(H3,16,21,22,23)/t8-,10-,11-,14-/m1/s1.

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 387.36 g/mol, XLogP of -1.74, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67829224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).