[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C25H31F3N5O17P3 — CID 159358870

About [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159358870) has the molecular formula C25H31F3N5O17P3 and a molecular weight of 823.46 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 159358870
• Molecular Formula: C25H31F3N5O17P3
• Molecular Weight: 823.46 g/mol
• Exact Mass: 823.09
• IUPAC Name: [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H31F3N5O17P3/c1-13(2)21(16-6-5-14(8-17(16)33(37)38)4-3-7-30-23(35)25(26,27)28)46-11-15-10-32(24(36)31-22(15)29)20-9-18(34)19(48-20)12-47-52(42,43)50-53(44,45)49-51(39,40)41/h5-6,8,10,13,18-21,34H,7,9,11-12H2,1-2H3,(H,30,35)(H,42,43)(H,44,45)(H2,29,31,36)(H2,39,40,41)/t18-,19-,20-,21?/m1/s1
• InChIKey: RFUDQHVDCIUOGM-YJUWBKPTSA-N
• XLogP: 1.67
• TPSA: 331.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159358870) is [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RFUDQHVDCIUOGM-YJUWBKPTSA-N. The full InChI is InChI=1S/C25H31F3N5O17P3/c1-13(2)21(16-6-5-14(8-17(16)33(37)38)4-3-7-30-23(35)25(26,27)28)46-11-15-10-32(24(36)31-22(15)29)20-9-18(34)19(48-20)12-47-52(42,43)50-53(44,45)49-51(39,40)41/h5-6,8,10,13,18-21,34H,7,9,11-12H2,1-2H3,(H,30,35)(H,42,43)(H,44,45)(H2,29,31,36)(H2,39,40,41)/t18-,19-,20-,21?/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 823.46 g/mol, XLogP of 1.67, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159358870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).