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

C16H25N7O4 — CID 91181777

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

(2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91181777) has the molecular formula C16H25N7O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 91181777
• Molecular Formula: C16H25N7O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.20
• IUPAC Name: (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(C)CCC/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1
• InChI: InChI=1S/C16H25N7O4/c1-8(2)4-3-5-19-22-16-20-13(17)10-14(21-16)23(7-18-10)15-12(26)11(25)9(6-24)27-15/h7-9,11-12,15,24-26H,3-6H2,1-2H3,(H2,17,20,21)/b22-19+/t9-,11?,12?,15-/m1/s1
• InChIKey: ZCVCOFVERSUEOS-OTTYIBHWSA-N
• XLogP: 0.54
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	0.54
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 91181777) is (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)CCC/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1.

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

The InChIKey is ZCVCOFVERSUEOS-OTTYIBHWSA-N. The full InChI is InChI=1S/C16H25N7O4/c1-8(2)4-3-5-19-22-16-20-13(17)10-14(21-16)23(7-18-10)15-12(26)11(25)9(6-24)27-15/h7-9,11-12,15,24-26H,3-6H2,1-2H3,(H2,17,20,21)/b22-19+/t9-,11?,12?,15-/m1/s1.

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

(2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 379.42 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[6-amino-2-(4-methylpentyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91181777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).