N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide

C19H19N7O8 — CID 69004653

About N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide

N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide (PubChem CID 69004653) has the molecular formula C19H19N7O8 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
• PubChem CID: 69004653
• Molecular Formula: C19H19N7O8
• Molecular Weight: 473.40 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
• SMILES: Nc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)C(O)C1O
• InChI: InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)
• InChIKey: UHHBFOLQOQSPLU-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 232.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.40
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide?

The IUPAC name of N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide (CID 69004653) is N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide.

What is the SMILES notation for N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide?

The canonical SMILES for N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide is Nc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)C(O)C1O.

What is the InChIKey of N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide?

The InChIKey is UHHBFOLQOQSPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23).

What are the key properties of N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide?

N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide has a molecular weight of 473.40 g/mol, XLogP of -0.67, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide is sourced from PubChem (CID 69004653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).