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

C20H20N8O6 — CID 12052870

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

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide (PubChem CID 12052870) has the molecular formula C20H20N8O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
• PubChem CID: 12052870
• Molecular Formula: C20H20N8O6
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.15
• IUPAC Name: 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
• SMILES: Nc1ncnc2c1ncn2C1OC(C(=O)NCC(=O)Nc2cccc3c2CNC3=O)C(O)C1O
• InChI: InChI=1S/C20H20N8O6/c21-16-12-17(25-6-24-16)28(7-26-12)20-14(31)13(30)15(34-20)19(33)23-5-11(29)27-10-3-1-2-8-9(10)4-22-18(8)32/h1-3,6-7,13-15,20,30-31H,4-5H2,(H,22,32)(H,23,33)(H,27,29)(H2,21,24,25)
• InChIKey: SHJGETYJBITBSJ-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 206.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide (CID 12052870) is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide.

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

The canonical SMILES for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide is Nc1ncnc2c1ncn2C1OC(C(=O)NCC(=O)Nc2cccc3c2CNC3=O)C(O)C1O.

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

The InChIKey is SHJGETYJBITBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O6/c21-16-12-17(25-6-24-16)28(7-26-12)20-14(31)13(30)15(34-20)19(33)23-5-11(29)27-10-3-1-2-8-9(10)4-22-18(8)32/h1-3,6-7,13-15,20,30-31H,4-5H2,(H,22,32)(H,23,33)(H,27,29)(H2,21,24,25).

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

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide has a molecular weight of 468.43 g/mol, XLogP of -1.97, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 12052870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).