propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C21H28FN4O8PS — CID 130179298

About propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 130179298) has the molecular formula C21H28FN4O8PS and a molecular weight of 546.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 130179298
• Molecular Formula: C21H28FN4O8PS
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(N)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F)Oc1ccccc1
• InChI: InChI=1S/C21H28FN4O8PS/c1-12(2)32-19(29)13(3)25-35(36,34-14-7-5-4-6-8-14)31-11-21(23)17(22)16(28)18(33-21)26-10-9-15(27)24-20(26)30/h4-10,12-13,16-18,28H,11,23H2,1-3H3,(H,25,36)(H,24,27,30)/t13-,16+,17-,18+,21+,35?/m0/s1
• InChIKey: DYVGNRBTFGSWNQ-PADFXURYSA-N
• XLogP: 0.67
• TPSA: 167.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 130179298) is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(N)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is DYVGNRBTFGSWNQ-PADFXURYSA-N. The full InChI is InChI=1S/C21H28FN4O8PS/c1-12(2)32-19(29)13(3)25-35(36,34-14-7-5-4-6-8-14)31-11-21(23)17(22)16(28)18(33-21)26-10-9-15(27)24-20(26)30/h4-10,12-13,16-18,28H,11,23H2,1-3H3,(H,25,36)(H,24,27,30)/t13-,16+,17-,18+,21+,35?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 546.51 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-amino-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 130179298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).