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

C26H35N4O17P3 — CID 161144512

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

[[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161144512) has the molecular formula C26H35N4O17P3 and a molecular weight of 768.50 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 161144512
• Molecular Formula: C26H35N4O17P3
• Molecular Weight: 768.50 g/mol
• Exact Mass: 768.12
• IUPAC Name: [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(=O)CCC#Cc1ccc([C@H](OCc2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H35N4O17P3/c1-15(2)24(19-9-8-17(10-20(19)30(34)35)7-5-4-6-16(3)31)43-13-18-12-29(26(33)28-25(18)27)23-11-21(32)22(45-23)14-44-49(39,40)47-50(41,42)46-48(36,37)38/h8-10,12,15,21-24,32H,4,6,11,13-14H2,1-3H3,(H,39,40)(H,41,42)(H2,27,28,33)(H2,36,37,38)/t21?,22-,23-,24-/m1/s1
• InChIKey: JPIQSHHWGRZWNT-WKVWHISVSA-N
• XLogP: 2.36
• TPSA: 319.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.50
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
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,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161144512) is [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-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,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)CCC#Cc1ccc([C@H](OCc2cn([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)C(C)C)c([N+](=O)[O-])c1.

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

The InChIKey is JPIQSHHWGRZWNT-WKVWHISVSA-N. The full InChI is InChI=1S/C26H35N4O17P3/c1-15(2)24(19-9-8-17(10-20(19)30(34)35)7-5-4-6-16(3)31)43-13-18-12-29(26(33)28-25(18)27)23-11-21(32)22(45-23)14-44-49(39,40)47-50(41,42)46-48(36,37)38/h8-10,12,15,21-24,32H,4,6,11,13-14H2,1-3H3,(H,39,40)(H,41,42)(H2,27,28,33)(H2,36,37,38)/t21?,22-,23-,24-/m1/s1.

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

[[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 768.50 g/mol, XLogP of 2.36, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161144512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).