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

C21H21N7O4 — CID 67828825

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

(2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67828825) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 67828825
• Molecular Formula: C21H21N7O4
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.17
• IUPAC Name: (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(NN=Cc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
• InChI: InChI=1S/C21H21N7O4/c22-18-15-19(28(10-23-15)20-17(31)16(30)14(9-29)32-20)26-21(25-18)27-24-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-8,10,14,16-17,20,29-31H,9H2,(H3,22,25,26,27)/t14-,16?,17?,20-/m1/s1
• InChIKey: JQZPCJAGIGKCNN-SPTDJYCLSA-N
• XLogP: 0.62
• 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	435.44
LogP ≤ 5	0.62
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,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67828825) is (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NN=Cc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.

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

The InChIKey is JQZPCJAGIGKCNN-SPTDJYCLSA-N. The full InChI is InChI=1S/C21H21N7O4/c22-18-15-19(28(10-23-15)20-17(31)16(30)14(9-29)32-20)26-21(25-18)27-24-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-8,10,14,16-17,20,29-31H,9H2,(H3,22,25,26,27)/t14-,16?,17?,20-/m1/s1.

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

(2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 435.44 g/mol, XLogP of 0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67828825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).