5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide

C21H22N8O6 — CID 91141730

About 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide (PubChem CID 91141730) has the molecular formula C21H22N8O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
• PubChem CID: 91141730
• Molecular Formula: C21H22N8O6
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
• SMILES: Nc1ncnc2c1ncn2C1OC(C(=O)NCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O
• InChI: InChI=1S/C21H22N8O6/c22-17-13-18(26-7-25-17)29(8-27-13)21-15(32)14(31)16(35-21)20(34)23-5-4-12(30)28-11-3-1-2-9-10(11)6-24-19(9)33/h1-3,6-8,14-16,21,24,31-33H,4-5H2,(H,23,34)(H,28,30)(H2,22,25,26)
• InChIKey: GCCQGWCOJBRFOG-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 213.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide?

The IUPAC name of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide (CID 91141730) is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide.

What is the SMILES notation for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide?

The canonical SMILES for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide is Nc1ncnc2c1ncn2C1OC(C(=O)NCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O.

What is the InChIKey of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide?

The InChIKey is GCCQGWCOJBRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O6/c22-17-13-18(26-7-25-17)29(8-27-13)21-15(32)14(31)16(35-21)20(34)23-5-4-12(30)28-11-3-1-2-9-10(11)6-24-19(9)33/h1-3,6-8,14-16,21,24,31-33H,4-5H2,(H,23,34)(H,28,30)(H2,22,25,26).

What are the key properties of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide?

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide has a molecular weight of 482.46 g/mol, XLogP of -0.64, 6 rotatable bonds, 7 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-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide is sourced from PubChem (CID 91141730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).