[[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid

C24H26BrN3O19P4 — CID 21059480

About [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid

[[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid (PubChem CID 21059480) has the molecular formula C24H26BrN3O19P4 and a molecular weight of 864.27 g/mol. Its IUPAC name is [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid
• PubChem CID: 21059480
• Molecular Formula: C24H26BrN3O19P4
• Molecular Weight: 864.27 g/mol
• Exact Mass: 862.93
• IUPAC Name: [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid
• SMILES: O=C1NC2OC(c3ccccc3Br)=CC2=CN1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2ccc([N+](=O)[O-])cc2)C(O)C1O
• InChI: InChI=1S/C24H26BrN3O19P4/c25-17-4-2-1-3-16(17)18-9-14-10-27(24(31)26-22(14)43-18)23-21(30)20(29)19(44-23)11-42-49(36,37)46-51(40,41)47-50(38,39)45-48(34,35)12-13-5-7-15(8-6-13)28(32)33/h1-10,19-23,29-30H,11-12H2,(H,26,31)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: JGPUVLPKGNHMBL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 320.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.27
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid?

The IUPAC name of [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid (CID 21059480) is [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid.

What is the SMILES notation for [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid?

The canonical SMILES for [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid is O=C1NC2OC(c3ccccc3Br)=CC2=CN1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2ccc([N+](=O)[O-])cc2)C(O)C1O.

What is the InChIKey of [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid?

The InChIKey is JGPUVLPKGNHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O19P4/c25-17-4-2-1-3-16(17)18-9-14-10-27(24(31)26-22(14)43-18)23-21(30)20(29)19(44-23)11-42-49(36,37)46-51(40,41)47-50(38,39)45-48(34,35)12-13-5-7-15(8-6-13)28(32)33/h1-10,19-23,29-30H,11-12H2,(H,26,31)(H,34,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid?

[[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid has a molecular weight of 864.27 g/mol, XLogP of 3.16, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid is sourced from PubChem (CID 21059480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).