3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C28H35ClN8O6 — CID 22661942

About 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 22661942) has the molecular formula C28H35ClN8O6 and a molecular weight of 615.09 g/mol. Its IUPAC name is 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• PubChem CID: 22661942
• Molecular Formula: C28H35ClN8O6
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.24
• IUPAC Name: 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• SMILES: NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCN(C5CCCC5)CC4)ncnc32)C1O
• InChI: InChI=1S/C28H35ClN8O6/c29-17-5-6-19(42-13-20(38)36-9-7-35(8-10-36)18-3-1-2-4-18)16(11-17)12-31-25-22-26(33-14-32-25)37(15-34-22)27-23(39)21(30)24(43-27)28(40)41/h5-6,11,14-15,18,21,23-24,27,39H,1-4,7-10,12-13,30H2,(H,40,41)(H,31,32,33)
• InChIKey: WEFFLZFKICGGOW-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The IUPAC name of 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 22661942) is 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The canonical SMILES for 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCN(C5CCCC5)CC4)ncnc32)C1O.

What is the InChIKey of 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The InChIKey is WEFFLZFKICGGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O6/c29-17-5-6-19(42-13-20(38)36-9-7-35(8-10-36)18-3-1-2-4-18)16(11-17)12-31-25-22-26(33-14-32-25)37(15-34-22)27-23(39)21(30)24(43-27)28(40)41/h5-6,11,14-15,18,21,23-24,27,39H,1-4,7-10,12-13,30H2,(H,40,41)(H,31,32,33).

What are the key properties of 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 615.09 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 22661942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).