[[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C22H30N8O17P3-3 — CID 159284812

About [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 159284812) has the molecular formula C22H30N8O17P3-3 and a molecular weight of 771.44 g/mol. Its IUPAC name is [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 159284812
• Molecular Formula: C22H30N8O17P3-3
• Molecular Weight: 771.44 g/mol
• Exact Mass: 771.10
• IUPAC Name: [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: CC(=O)CCCNC(=O)CCOC(=O)NCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N
• InChI: InChI=1S/C22H33N8O17P3/c1-14(31)4-2-7-25-18(32)6-9-42-22(34)26-8-3-5-15-11-30(21(33)28-20(15)23)19-10-16(43-13-27-29-24)17(45-19)12-44-49(38,39)47-50(40,41)46-48(35,36)37/h11,16-17,19H,2,4,6-10,12-13H2,1H3,(H,25,32)(H,26,34)(H,38,39)(H,40,41)(H2,23,28,33)(H2,35,36,37)/p-3/t16?,17-,19-/m1/s1
• InChIKey: KZJLUAIGROGAKL-DOGRWBMSSA-K
• XLogP: -1.83
• TPSA: 380.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.44
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 159284812) is [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is CC(=O)CCCNC(=O)CCOC(=O)NCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)nc1N.

What is the InChIKey of [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is KZJLUAIGROGAKL-DOGRWBMSSA-K. The full InChI is InChI=1S/C22H33N8O17P3/c1-14(31)4-2-7-25-18(32)6-9-42-22(34)26-8-3-5-15-11-30(21(33)28-20(15)23)19-10-16(43-13-27-29-24)17(45-19)12-44-49(38,39)47-50(40,41)46-48(35,36)37/h11,16-17,19H,2,4,6-10,12-13H2,1H3,(H,25,32)(H,26,34)(H,38,39)(H,40,41)(H2,23,28,33)(H2,35,36,37)/p-3/t16?,17-,19-/m1/s1.

What are the key properties of [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 771.44 g/mol, XLogP of -1.83, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 159284812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).