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

C25H23N7O7 — CID 136660389

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

N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide (PubChem CID 136660389) has the molecular formula C25H23N7O7 and a molecular weight of 533.50 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-(pyridine-4-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide
• PubChem CID: 136660389
• Molecular Formula: C25H23N7O7
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide
• SMILES: Nc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(C(=O)c3ccncc3)cc(O)c2O)C(O)C1O
• InChI: InChI=1S/C25H23N7O7/c26-22-17-23(30-10-29-22)32(11-31-17)25-21(37)20(36)16(39-25)2-1-5-28-24(38)14-8-13(9-15(33)19(14)35)18(34)12-3-6-27-7-4-12/h1-4,6-11,16,20-21,25,33,35-37H,5H2,(H,28,38)(H2,26,29,30)
• InChIKey: CEHVTXNJJNDZOC-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 218.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	0.05
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'}

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-(pyridine-4-carbonyl)benzamide?

The IUPAC name of N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide (CID 136660389) is N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide.

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-(pyridine-4-carbonyl)benzamide?

The canonical SMILES for N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide is Nc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(C(=O)c3ccncc3)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-(pyridine-4-carbonyl)benzamide?

The InChIKey is CEHVTXNJJNDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O7/c26-22-17-23(30-10-29-22)32(11-31-17)25-21(37)20(36)16(39-25)2-1-5-28-24(38)14-8-13(9-15(33)19(14)35)18(34)12-3-6-27-7-4-12/h1-4,6-11,16,20-21,25,33,35-37H,5H2,(H,28,38)(H2,26,29,30).

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-(pyridine-4-carbonyl)benzamide?

N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide has a molecular weight of 533.50 g/mol, XLogP of 0.05, 7 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-(pyridine-4-carbonyl)benzamide is sourced from PubChem (CID 136660389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).