[acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate

C30H41FN5O11P — CID 86618075

About [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate

[acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate (PubChem CID 86618075) has the molecular formula C30H41FN5O11P and a molecular weight of 697.65 g/mol. Its IUPAC name is [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate.

Molecular Properties

• Compound Name: [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate
• PubChem CID: 86618075
• Molecular Formula: C30H41FN5O11P
• Molecular Weight: 697.65 g/mol
• Exact Mass: 697.25
• IUPAC Name: [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate
• SMILES: CC(=O)N(C[C@H]1CN(c2ccc(N3Cc4cn(C)nc4C3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C30H41FN5O11P/c1-19(37)35(27(39)43-18-42-26(38)17-44-48(41,46-29(2,3)4)47-30(5,6)7)14-22-15-36(28(40)45-22)21-9-10-25(23(31)11-21)34-13-20-12-33(8)32-24(20)16-34/h9-12,22H,13-18H2,1-8H3/t22-/m0/s1
• InChIKey: BRDAULNVYTVBQN-QFIPXVFZSA-N
• XLogP: 4.65
• TPSA: 168.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate?

The IUPAC name of [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate (CID 86618075) is [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate.

What is the SMILES notation for [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate?

The canonical SMILES for [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate is CC(=O)N(C[C@H]1CN(c2ccc(N3Cc4cn(C)nc4C3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C.

What is the InChIKey of [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate?

The InChIKey is BRDAULNVYTVBQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41FN5O11P/c1-19(37)35(27(39)43-18-42-26(38)17-44-48(41,46-29(2,3)4)47-30(5,6)7)14-22-15-36(28(40)45-22)21-9-10-25(23(31)11-21)34-13-20-12-33(8)32-24(20)16-34/h9-12,22H,13-18H2,1-8H3/t22-/m0/s1.

What are the key properties of [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate?

[acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate has a molecular weight of 697.65 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[[(5R)-3-[3-fluoro-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetate is sourced from PubChem (CID 86618075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).