1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H37FN3O6P — CID 71021956

About 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71021956) has the molecular formula C21H37FN3O6P and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 71021956
• Molecular Formula: C21H37FN3O6P
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.24
• IUPAC Name: 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(C)N(C(C)C)P(OCCC(C)(C)C)OC1C(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C21H37FN3O6P/c1-13(2)25(14(3)4)32(29-11-9-21(5,6)7)31-18-15(12-26)30-19(17(18)22)24-10-8-16(27)23-20(24)28/h8,10,13-15,17-19,26H,9,11-12H2,1-7H3,(H,23,27,28)/t15-,17?,18?,19-,32?/m1/s1
• InChIKey: HCVTVDFCVAMSLT-KDWWBIQWSA-N
• XLogP: 2.95
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 71021956) is 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)N(C(C)C)P(OCCC(C)(C)C)OC1C(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is HCVTVDFCVAMSLT-KDWWBIQWSA-N. The full InChI is InChI=1S/C21H37FN3O6P/c1-13(2)25(14(3)4)32(29-11-9-21(5,6)7)31-18-15(12-26)30-19(17(18)22)24-10-8-16(27)23-20(24)28/h8,10,13-15,17-19,26H,9,11-12H2,1-7H3,(H,23,27,28)/t15-,17?,18?,19-,32?/m1/s1.

What are the key properties of 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 477.51 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).