[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C36H29F4N3O9P+ — CID 102439214

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 102439214) has the molecular formula C36H29F4N3O9P+ and a molecular weight of 754.61 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 102439214
• Molecular Formula: C36H29F4N3O9P+
• Molecular Weight: 754.61 g/mol
• Exact Mass: 754.16
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)Nc3c(F)c(F)c(F)c(F)c3O4)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H28F4N3O9P/c1-47-22-12-8-20(9-13-22)36(19-6-4-3-5-7-19,21-10-14-23(48-2)15-11-21)49-18-26-24(52-53(45)46)16-27(50-26)43-17-25-34(42-35(43)44)41-32-30(39)28(37)29(38)31(40)33(32)51-25/h3-15,17,24,26-27H,16,18H2,1-2H3,(H-,41,42,44,45,46)/p+1/t24-,26+,27+/m0/s1
• InChIKey: YSUFRZAQSDFGRC-WYMJOSIYSA-O
• XLogP: 7.00
• TPSA: 139.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 102439214) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)Nc3c(F)c(F)c(F)c(F)c3O4)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is YSUFRZAQSDFGRC-WYMJOSIYSA-O. The full InChI is InChI=1S/C36H28F4N3O9P/c1-47-22-12-8-20(9-13-22)36(19-6-4-3-5-7-19,21-10-14-23(48-2)15-11-21)49-18-26-24(52-53(45)46)16-27(50-26)43-17-25-34(42-35(43)44)41-32-30(39)28(37)29(38)31(40)33(32)51-25/h3-15,17,24,26-27H,16,18H2,1-2H3,(H-,41,42,44,45,46)/p+1/t24-,26+,27+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 754.61 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6,7,8,9-tetrafluoro-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 102439214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).