1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C14H23FN3O6P — CID 59149391

About 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59149391) has the molecular formula C14H23FN3O6P and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 59149391
• Molecular Formula: C14H23FN3O6P
• Molecular Weight: 379.33 g/mol
• Exact Mass: 379.13
• IUPAC Name: 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(C)NP(C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@H]1O
• InChI: InChI=1S/C14H23FN3O6P/c1-8(2)17-25(4,22)23-7-9-11(20)14(3,15)12(24-9)18-6-5-10(19)16-13(18)21/h5-6,8-9,11-12,20H,7H2,1-4H3,(H,17,22)(H,16,19,21)/t9-,11+,12-,14?,25?/m1/s1
• InChIKey: WSJHVMYEKOCKMR-SPSBAILBSA-N
• XLogP: 0.36
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.33
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 59149391) is 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)NP(C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(C)(F)[C@H]1O.

What is the InChIKey of 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is WSJHVMYEKOCKMR-SPSBAILBSA-N. The full InChI is InChI=1S/C14H23FN3O6P/c1-8(2)17-25(4,22)23-7-9-11(20)14(3,15)12(24-9)18-6-5-10(19)16-13(18)21/h5-6,8-9,11-12,20H,7H2,1-4H3,(H,17,22)(H,16,19,21)/t9-,11+,12-,14?,25?/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 379.33 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59149391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).