butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate

C31H46N8O6 — CID 162737149

About butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate

butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate (PubChem CID 162737149) has the molecular formula C31H46N8O6 and a molecular weight of 626.76 g/mol. Its IUPAC name is butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate
• PubChem CID: 162737149
• Molecular Formula: C31H46N8O6
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.35
• IUPAC Name: butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate
• SMILES: CCCCOC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCC(CCNC(=O)CON)CC2)cc1
• InChI: InChI=1S/C31H46N8O6/c1-3-5-17-43-29-35-27(36-31(42)44-18-6-4-2)26-28(37-29)39(30(41)34-26)20-24-9-7-23(8-10-24)19-38-15-12-22(13-16-38)11-14-33-25(40)21-45-32/h7-10,22H,3-6,11-21,32H2,1-2H3,(H,33,40)(H,34,41)(H,35,36,37,42)
• InChIKey: ITFVXHKVIAVHQJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate?

The IUPAC name of butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate (CID 162737149) is butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate.

What is the SMILES notation for butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate?

The canonical SMILES for butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate is CCCCOC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCC(CCNC(=O)CON)CC2)cc1.

What is the InChIKey of butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate?

The InChIKey is ITFVXHKVIAVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O6/c1-3-5-17-43-29-35-27(36-31(42)44-18-6-4-2)26-28(37-29)39(30(41)34-26)20-24-9-7-23(8-10-24)19-38-15-12-22(13-16-38)11-14-33-25(40)21-45-32/h7-10,22H,3-6,11-21,32H2,1-2H3,(H,33,40)(H,34,41)(H,35,36,37,42).

What are the key properties of butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate?

butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate has a molecular weight of 626.76 g/mol, XLogP of 3.30, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate is sourced from PubChem (CID 162737149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).