5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide

C23H26N8O6 — CID 12052869

About 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide

5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide (PubChem CID 12052869) has the molecular formula C23H26N8O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide
• PubChem CID: 12052869
• Molecular Formula: C23H26N8O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide
• SMILES: CCN(CCC(=O)Nc1cccc2c1CNC2=O)C(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C23H26N8O6/c1-2-30(7-6-14(32)29-13-5-3-4-11-12(13)8-25-21(11)35)22(36)18-16(33)17(34)23(37-18)31-10-28-15-19(24)26-9-27-20(15)31/h3-5,9-10,16-18,23,33-34H,2,6-8H2,1H3,(H,25,35)(H,29,32)(H2,24,26,27)
• InChIKey: HOAJINILFWNODE-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 197.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide?

The IUPAC name of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide (CID 12052869) is 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide.

What is the SMILES notation for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide?

The canonical SMILES for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide is CCN(CCC(=O)Nc1cccc2c1CNC2=O)C(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide?

The InChIKey is HOAJINILFWNODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O6/c1-2-30(7-6-14(32)29-13-5-3-4-11-12(13)8-25-21(11)35)22(36)18-16(33)17(34)23(37-18)31-10-28-15-19(24)26-9-27-20(15)31/h3-5,9-10,16-18,23,33-34H,2,6-8H2,1H3,(H,25,35)(H,29,32)(H2,24,26,27).

What are the key properties of 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide?

5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide has a molecular weight of 510.51 g/mol, XLogP of -0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-[3-oxo-3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 12052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).