methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate

C25H34FN4O9PS — CID 130297949

About methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate

methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate (PubChem CID 130297949) has the molecular formula C25H34FN4O9PS and a molecular weight of 616.61 g/mol. Its IUPAC name is methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate
• PubChem CID: 130297949
• Molecular Formula: C25H34FN4O9PS
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.18
• IUPAC Name: methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C25H34FN4O9PS/c1-15(22(32)37-12-16-8-6-5-7-9-16)29-40(35,39-14-25(2,3)23(33)36-4)38-13-17-20(31)19(26)21(41-17)30-11-10-18(27)28-24(30)34/h5-11,15,17,19-21,31H,12-14H2,1-4H3,(H,29,35)(H2,27,28,34)/t15-,17+,19-,20+,21+,40?/m0/s1
• InChIKey: VLOGQEVJLDCAEH-KPNYQCBESA-N
• XLogP: 2.20
• TPSA: 181.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate (CID 130297949) is methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O.

What is the InChIKey of methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate?

The InChIKey is VLOGQEVJLDCAEH-KPNYQCBESA-N. The full InChI is InChI=1S/C25H34FN4O9PS/c1-15(22(32)37-12-16-8-6-5-7-9-16)29-40(35,39-14-25(2,3)23(33)36-4)38-13-17-20(31)19(26)21(41-17)30-11-10-18(27)28-24(30)34/h5-11,15,17,19-21,31H,12-14H2,1-4H3,(H,29,35)(H2,27,28,34)/t15-,17+,19-,20+,21+,40?/m0/s1.

What are the key properties of methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate?

methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate has a molecular weight of 616.61 g/mol, XLogP of 2.20, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 130297949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).