[[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C58H78N25O35P6- — CID 159959165

About [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159959165) has the molecular formula C58H78N25O35P6- and a molecular weight of 1871.25 g/mol. Its IUPAC name is [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 159959165
• Molecular Formula: C58H78N25O35P6-
• Molecular Weight: 1871.25 g/mol
• Exact Mass: 1870.35
• IUPAC Name: [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCO[C@@H]1C[C@@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)([O-])O.[N-]=[N+]=NCO[C@@H]1C[C@@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C30H40N13O17P3.C28H39N12O18P3/c31-6-8-36-30(45)19-3-1-5-21(11-19)55-16-25(40-42-34)54-10-9-53-15-24(44)35-7-2-4-20-13-43(29-27(20)28(32)37-17-38-29)26-12-22(56-18-39-41-33)23(58-26)14-57-62(49,50)60-63(51,52)59-61(46,47)48;29-6-8-34-27(42)18-3-1-5-20(11-18)53-16-24(37-39-32)52-10-9-51-15-23(41)33-7-2-4-19-13-40(28(43)36-26(19)30)25-12-21(54-17-35-38-31)22(56-25)14-55-60(47,48)58-61(49,50)57-59(44,45)46/h1,3,5,11,13,17,22-23,25-26H,6-10,12,14-16,18,31H2,(H,35,44)(H,36,45)(H,49,50)(H,51,52)(H2,32,37,38)(H2,46,47,48);1,3,5,11,13,21-22,24-25H,6-10,12,14-17,29H2,(H,33,41)(H,34,42)(H,47,48)(H,49,50)(H2,30,36,43)(H2,44,45,46)/p-1/t22-,23?,25?,26+;21-,22?,24?,25+/m11/s1
• InChIKey: ODCGESSFGYOWNS-ASGWRALUSA-M
• XLogP: 0.58
• TPSA: 895.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 50
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.25
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

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 [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159959165) is [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCO[C@@H]1C[C@@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c(N)nc2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)([O-])O.[N-]=[N+]=NCO[C@@H]1C[C@@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCN)c3)N=[N+]=[N-])c3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ODCGESSFGYOWNS-ASGWRALUSA-M. The full InChI is InChI=1S/C30H40N13O17P3.C28H39N12O18P3/c31-6-8-36-30(45)19-3-1-5-21(11-19)55-16-25(40-42-34)54-10-9-53-15-24(44)35-7-2-4-20-13-43(29-27(20)28(32)37-17-38-29)26-12-22(56-18-39-41-33)23(58-26)14-57-62(49,50)60-63(51,52)59-61(46,47)48;29-6-8-34-27(42)18-3-1-5-20(11-18)53-16-24(37-39-32)52-10-9-51-15-23(41)33-7-2-4-19-13-40(28(43)36-26(19)30)25-12-21(54-17-35-38-31)22(56-25)14-55-60(47,48)58-61(49,50)57-59(44,45)46/h1,3,5,11,13,17,22-23,25-26H,6-10,12,14-16,18,31H2,(H,35,44)(H,36,45)(H,49,50)(H,51,52)(H2,32,37,38)(H2,46,47,48);1,3,5,11,13,21-22,24-25H,6-10,12,14-17,29H2,(H,33,41)(H,34,42)(H,47,48)(H,49,50)(H2,30,36,43)(H2,44,45,46)/p-1/t22-,23?,25?,26+;21-,22?,24?,25+/m11/s1.

What are the key properties of [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1871.25 g/mol, XLogP of 0.58, 50 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159959165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).