[[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C25H36N5O17P3 — CID 71544019

About [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 71544019) has the molecular formula C25H36N5O17P3 and a molecular weight of 771.50 g/mol. Its IUPAC name is [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 71544019
• Molecular Formula: C25H36N5O17P3
• Molecular Weight: 771.50 g/mol
• Exact Mass: 771.13
• IUPAC Name: [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COc1cc([C@@H](OCc2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)C(C)(C)C)c([N+](=O)[O-])cc1C#CCN
• InChI: InChI=1S/C25H36N5O17P3/c1-25(2,3)22(16-9-19(42-4)14(6-5-7-26)8-17(16)30(33)34)43-12-15-11-29(24(32)28-23(15)27)21-10-18(31)20(45-21)13-44-49(38,39)47-50(40,41)46-48(35,36)37/h8-9,11,18,20-22,31H,7,10,12-13,26H2,1-4H3,(H,38,39)(H,40,41)(H2,27,28,32)(H2,35,36,37)/t18-,20+,21-,22+/m0/s1
• InChIKey: OIKRGZOGBHYFSX-WSWWRLHASA-N
• XLogP: 1.35
• TPSA: 337.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.50
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 71544019) is [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1cc([C@@H](OCc2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)nc2N)C(C)(C)C)c([N+](=O)[O-])cc1C#CCN.

What is the InChIKey of [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is OIKRGZOGBHYFSX-WSWWRLHASA-N. The full InChI is InChI=1S/C25H36N5O17P3/c1-25(2,3)22(16-9-19(42-4)14(6-5-7-26)8-17(16)30(33)34)43-12-15-11-29(24(32)28-23(15)27)21-10-18(31)20(45-21)13-44-49(38,39)47-50(40,41)46-48(35,36)37/h8-9,11,18,20-22,31H,7,10,12-13,26H2,1-4H3,(H,38,39)(H,40,41)(H2,27,28,32)(H2,35,36,37)/t18-,20+,21-,22+/m0/s1.

What are the key properties of [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 771.50 g/mol, XLogP of 1.35, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 71544019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).