5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide

C24H27N7O7 — CID 69223344

About 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide

5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide (PubChem CID 69223344) has the molecular formula C24H27N7O7 and a molecular weight of 525.52 g/mol. Its IUPAC name is 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide
• PubChem CID: 69223344
• Molecular Formula: C24H27N7O7
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.20
• IUPAC Name: 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide
• SMILES: CC(C(N)=O)=C(C)c1cc(O)c(O)c(C(=O)NCC=CC2OC(n3cnc4c(N)ncnc43)C(O)C2O)c1
• InChI: InChI=1S/C24H27N7O7/c1-10(11(2)21(26)36)12-6-13(17(33)14(32)7-12)23(37)27-5-3-4-15-18(34)19(35)24(38-15)31-9-30-16-20(25)28-8-29-22(16)31/h3-4,6-9,15,18-19,24,32-35H,5H2,1-2H3,(H2,26,36)(H,27,37)(H2,25,28,29)
• InChIKey: RHEFKQXMWOEMJH-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 231.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide?

The IUPAC name of 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide (CID 69223344) is 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide?

The canonical SMILES for 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide is CC(C(N)=O)=C(C)c1cc(O)c(O)c(C(=O)NCC=CC2OC(n3cnc4c(N)ncnc43)C(O)C2O)c1.

What is the InChIKey of 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide?

The InChIKey is RHEFKQXMWOEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O7/c1-10(11(2)21(26)36)12-6-13(17(33)14(32)7-12)23(37)27-5-3-4-15-18(34)19(35)24(38-15)31-9-30-16-20(25)28-8-29-22(16)31/h3-4,6-9,15,18-19,24,32-35H,5H2,1-2H3,(H2,26,36)(H,27,37)(H2,25,28,29).

What are the key properties of 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide?

5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide has a molecular weight of 525.52 g/mol, XLogP of -0.30, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-3-methyl-4-oxobut-2-en-2-yl)-N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 69223344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).