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

C21H21N7O4 — CID 91930295

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

(3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91930295) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 91930295
• Molecular Formula: C21H21N7O4
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.17
• IUPAC Name: (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(/N=N/Cc2ccc3ccccc3c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
• 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/h1-7,10,14,16-17,20,29-31H,8-9H2,(H2,22,25,26)/b27-24+/t14-,16-,17-,20?/m1/s1
• InChIKey: RYUSBYGJMGFRJW-AMMUDXMJSA-N
• XLogP: 1.46
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• 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	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 91930295) is (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(/N=N/Cc2ccc3ccccc3c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is RYUSBYGJMGFRJW-AMMUDXMJSA-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/h1-7,10,14,16-17,20,29-31H,8-9H2,(H2,22,25,26)/b27-24+/t14-,16-,17-,20?/m1/s1.

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

(3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 435.44 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91930295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).