(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H16N6O6 — CID 102178265

About (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 102178265) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 102178265
• Molecular Formula: C18H16N6O6
• Molecular Weight: 412.36 g/mol
• Exact Mass: 412.11
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(C#Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H16N6O6/c19-16-13-17(21-8-20-16)23(18-15(27)14(26)11(7-25)30-18)12(22-13)6-3-9-1-4-10(5-2-9)24(28)29/h1-2,4-5,8,11,14-15,18,25-27H,7H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
• InChIKey: ZVJHTMHWBZCHEY-XKLVTHTNSA-N
• XLogP: -0.67
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.36
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 102178265) is (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(C#Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is ZVJHTMHWBZCHEY-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H16N6O6/c19-16-13-17(21-8-20-16)23(18-15(27)14(26)11(7-25)30-18)12(22-13)6-3-9-1-4-10(5-2-9)24(28)29/h1-2,4-5,8,11,14-15,18,25-27H,7H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 412.36 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 102178265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).