4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C24H30BrFN3O8P — CID 159969217

About 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 159969217) has the molecular formula C24H30BrFN3O8P and a molecular weight of 618.39 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 159969217
• Molecular Formula: C24H30BrFN3O8P
• Molecular Weight: 618.39 g/mol
• Exact Mass: 617.09
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: CC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(Br)[C@H]1O
• InChI: InChI=1S/C24H30BrFN3O8P/c1-14(16(3)31)13-38(34,37-18-7-5-4-6-17(18)9-8-15(2)30)35-12-19-21(32)24(25,26)22(36-19)29-11-10-20(27)28-23(29)33/h4-7,10-11,14,19,21-22,32H,8-9,12-13H2,1-3H3,(H2,27,28,33)/t14-,19-,21+,22-,24?,38?/m1/s1
• InChIKey: HUEYBAYSWFZDGV-QXBSNMQPSA-N
• XLogP: 3.18
• TPSA: 160.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.39
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 159969217) is 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(Br)[C@H]1O.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is HUEYBAYSWFZDGV-QXBSNMQPSA-N. The full InChI is InChI=1S/C24H30BrFN3O8P/c1-14(16(3)31)13-38(34,37-18-7-5-4-6-17(18)9-8-15(2)30)35-12-19-21(32)24(25,26)22(36-19)29-11-10-20(27)28-23(29)33/h4-7,10-11,14,19,21-22,32H,8-9,12-13H2,1-3H3,(H2,27,28,33)/t14-,19-,21+,22-,24?,38?/m1/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 618.39 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 159969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).