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

C15H23N7O4 — CID 91127144

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

(4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91127144) has the molecular formula C15H23N7O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 91127144
• Molecular Formula: C15H23N7O4
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.18
• IUPAC Name: (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(C)CC/N=N/c1nc(N)c2ncn(C3OC(CO)[C@@H](O)C3O)c2n1
• InChI: InChI=1S/C15H23N7O4/c1-7(2)3-4-18-21-15-19-12(16)9-13(20-15)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h6-8,10-11,14,23-25H,3-5H2,1-2H3,(H2,16,19,20)/b21-18+/t8?,10-,11?,14?/m1/s1
• InChIKey: ZTVSTYGPZYYXLB-VUGXSQPOSA-N
• XLogP: 0.15
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	0.15
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 (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 91127144) is (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)CC/N=N/c1nc(N)c2ncn(C3OC(CO)[C@@H](O)C3O)c2n1.

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

The InChIKey is ZTVSTYGPZYYXLB-VUGXSQPOSA-N. The full InChI is InChI=1S/C15H23N7O4/c1-7(2)3-4-18-21-15-19-12(16)9-13(20-15)22(6-17-9)14-11(25)10(24)8(5-23)26-14/h6-8,10-11,14,23-25H,3-5H2,1-2H3,(H2,16,19,20)/b21-18+/t8?,10-,11?,14?/m1/s1.

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

(4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 365.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).