[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C17H22N3O16P3 — CID 90775012

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 90775012) has the molecular formula C17H22N3O16P3 and a molecular weight of 617.29 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90775012
• Molecular Formula: C17H22N3O16P3
• Molecular Weight: 617.29 g/mol
• Exact Mass: 617.02
• IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n(Cc2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C17H22N3O16P3/c1-10-7-18(17(23)19(16(10)22)8-11-4-2-3-5-12(11)20(24)25)15-6-13(21)14(34-15)9-33-38(29,30)36-39(31,32)35-37(26,27)28/h2-5,7,13-15,21H,6,8-9H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)/t13-,14+,15+/m0/s1
• InChIKey: MOKZWUGOARBGKH-RRFJBIMHSA-N
• XLogP: 0.27
• TPSA: 276.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.29
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 90775012) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n(Cc2ccccc2[N+](=O)[O-])c1=O.

What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is MOKZWUGOARBGKH-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H22N3O16P3/c1-10-7-18(17(23)19(16(10)22)8-11-4-2-3-5-12(11)20(24)25)15-6-13(21)14(34-15)9-33-38(29,30)36-39(31,32)35-37(26,27)28/h2-5,7,13-15,21H,6,8-9H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)/t13-,14+,15+/m0/s1.

What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 617.29 g/mol, XLogP of 0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90775012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).