[[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C32H43N12O18P3 — CID 159651471

About [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159651471) has the molecular formula C32H43N12O18P3 and a molecular weight of 976.68 g/mol. Its IUPAC name is [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 159651471
• Molecular Formula: C32H43N12O18P3
• Molecular Weight: 976.68 g/mol
• Exact Mass: 976.20
• IUPAC Name: [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn([C@H]3CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c1
• InChI: InChI=1S/C32H43N12O18P3/c1-2-3-9-37-30(46)20-6-4-8-22(13-20)57-18-26(41-43-35)56-12-11-55-17-25(45)36-10-5-7-21-15-44(29-28(21)31(47)40-32(33)39-29)27-14-23(58-19-38-42-34)24(60-27)16-59-64(51,52)62-65(53,54)61-63(48,49)50/h4,6,8,13,15,23-24,26-27H,2-3,9-12,14,16-19H2,1H3,(H,36,45)(H,37,46)(H,51,52)(H,53,54)(H2,48,49,50)(H3,33,39,40,47)/t23?,24-,26?,27-/m1/s1
• InChIKey: AIVOSULUGFWXGC-OVKKEMDPSA-N
• XLogP: 2.34
• TPSA: 438.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.68
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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 [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159651471) is [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn([C@H]3CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nc(N)[nH]c(=O)c23)c1.

What is the InChIKey of [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is AIVOSULUGFWXGC-OVKKEMDPSA-N. The full InChI is InChI=1S/C32H43N12O18P3/c1-2-3-9-37-30(46)20-6-4-8-22(13-20)57-18-26(41-43-35)56-12-11-55-17-25(45)36-10-5-7-21-15-44(29-28(21)31(47)40-32(33)39-29)27-14-23(58-19-38-42-34)24(60-27)16-59-64(51,52)62-65(53,54)61-63(48,49)50/h4,6,8,13,15,23-24,26-27H,2-3,9-12,14,16-19H2,1H3,(H,36,45)(H,37,46)(H,51,52)(H,53,54)(H2,48,49,50)(H3,33,39,40,47)/t23?,24-,26?,27-/m1/s1.

What are the key properties of [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 976.68 g/mol, XLogP of 2.34, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[2-amino-5-[3-[[2-[2-[1-azido-2-[3-(butylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159651471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).