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

C29H35ClN10O6 — CID 22661841

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

3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 22661841) has the molecular formula C29H35ClN10O6 and a molecular weight of 655.12 g/mol. Its IUPAC name is 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• PubChem CID: 22661841
• Molecular Formula: C29H35ClN10O6
• Molecular Weight: 655.12 g/mol
• Exact Mass: 654.24
• IUPAC Name: 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• SMILES: [N-]=[N+]=NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCN(C5CCCCC5)CC4)ncnc32)C1O
• InChI: InChI=1S/C29H35ClN10O6/c30-18-6-7-20(45-14-21(41)39-10-8-38(9-11-39)19-4-2-1-3-5-19)17(12-18)13-32-26-23-27(34-15-33-26)40(16-35-23)28-24(42)22(36-37-31)25(46-28)29(43)44/h6-7,12,15-16,19,22,24-25,28,42H,1-5,8-11,13-14H2,(H,43,44)(H,32,33,34)
• InChIKey: LNVJHGYBKKQUKP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 203.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.12
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 22661841) is 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

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

The canonical SMILES for 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is [N-]=[N+]=NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCN(C5CCCCC5)CC4)ncnc32)C1O.

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

The InChIKey is LNVJHGYBKKQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN10O6/c30-18-6-7-20(45-14-21(41)39-10-8-38(9-11-39)19-4-2-1-3-5-19)17(12-18)13-32-26-23-27(34-15-33-26)40(16-35-23)28-24(42)22(36-37-31)25(46-28)29(43)44/h6-7,12,15-16,19,22,24-25,28,42H,1-5,8-11,13-14H2,(H,43,44)(H,32,33,34).

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

3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 655.12 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 22661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).