N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide

C31H40N14O9P3+ — CID 148529330

About N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide

N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide (PubChem CID 148529330) has the molecular formula C31H40N14O9P3+ and a molecular weight of 845.67 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide
• PubChem CID: 148529330
• Molecular Formula: C31H40N14O9P3+
• Molecular Weight: 845.67 g/mol
• Exact Mass: 845.23
• IUPAC Name: N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide
• SMILES: CC(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cn2c[n+]([C@H]3C[C@@H](OCN=[N+]=[N-])[C@@H](CPPP=O)O3)c3ncnc(N)c32)c1
• InChI: InChI=1S/C31H39N14O9P3/c1-20(46)35-7-8-37-31(48)21-4-2-5-22(12-21)52-15-26(41-43-34)51-11-10-50-14-25(47)36-6-3-9-44-19-45(30-28(44)29(32)38-17-39-30)27-13-23(53-18-40-42-33)24(54-27)16-55-57-56-49/h2,4-5,12,17,19,23-24,26-27,55,57H,6-8,10-11,13-16,18H2,1H3,(H4-,32,35,36,37,38,39,46,47,48)/p+1/t23-,24-,26?,27-/m1/s1
• InChIKey: FFLMMXMMHCFYRO-JXPRAFDXSA-O
• XLogP: 2.26
• TPSA: 308.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.67
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide?

The IUPAC name of N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide (CID 148529330) is N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide.

What is the SMILES notation for N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide?

The canonical SMILES for N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide is CC(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cn2c[n+]([C@H]3C[C@@H](OCN=[N+]=[N-])[C@@H](CPPP=O)O3)c3ncnc(N)c32)c1.

What is the InChIKey of N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide?

The InChIKey is FFLMMXMMHCFYRO-JXPRAFDXSA-O. The full InChI is InChI=1S/C31H39N14O9P3/c1-20(46)35-7-8-37-31(48)21-4-2-5-22(12-21)52-15-26(41-43-34)51-11-10-50-14-25(47)36-6-3-9-44-19-45(30-28(44)29(32)38-17-39-30)27-13-23(53-18-40-42-33)24(54-27)16-55-57-56-49/h2,4-5,12,17,19,23-24,26-27,55,57H,6-8,10-11,13-16,18H2,1H3,(H4-,32,35,36,37,38,39,46,47,48)/p+1/t23-,24-,26?,27-/m1/s1.

What are the key properties of N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide?

N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide has a molecular weight of 845.67 g/mol, XLogP of 2.26, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamidoethyl)-3-[2-[2-[2-[3-[6-amino-9-[(2R,4R,5S)-4-(azidomethoxy)-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-9-ium-7-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzamide is sourced from PubChem (CID 148529330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).