(3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H27N7O4 — CID 91900171

About (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91900171) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 91900171
• Molecular Formula: C20H27N7O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.21
• IUPAC Name: (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC1(C)C2CC=C(C/N=N/c3nc(N)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C1C2
• InChI: InChI=1S/C20H27N7O4/c1-20(2)10-4-3-9(11(20)5-10)6-23-26-19-24-16(21)13-17(25-19)27(8-22-13)18-15(30)14(29)12(7-28)31-18/h3,8,10-12,14-15,18,28-30H,4-7H2,1-2H3,(H2,21,24,25)/b26-23+/t10?,11?,12-,14-,15-,18?/m1/s1
• InChIKey: PDFWLNLFGLAMJG-XCLCNADCSA-N
• XLogP: 1.10
• TPSA: 164.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	1.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 91900171) is (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC1(C)C2CC=C(C/N=N/c3nc(N)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C1C2.

What is the InChIKey of (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is PDFWLNLFGLAMJG-XCLCNADCSA-N. The full InChI is InChI=1S/C20H27N7O4/c1-20(2)10-4-3-9(11(20)5-10)6-23-26-19-24-16(21)13-17(25-19)27(8-22-13)18-15(30)14(29)12(7-28)31-18/h3,8,10-12,14-15,18,28-30H,4-7H2,1-2H3,(H2,21,24,25)/b26-23+/t10?,11?,12-,14-,15-,18?/m1/s1.

What are the key properties of (3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4S,5R)-2-[6-amino-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 429.48 g/mol, XLogP of 1.10, 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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyldiazenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91900171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).