propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate

C27H33F2N4O9P — CID 118860399

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 118860399) has the molecular formula C27H33F2N4O9P and a molecular weight of 626.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 118860399
• Molecular Formula: C27H33F2N4O9P
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(C2=CC=C(F)CN2)cc1
• InChI: InChI=1S/C27H33F2N4O9P/c1-15(2)40-24(36)16(3)32-43(38,42-19-8-5-17(6-9-19)20-10-7-18(28)13-30-20)39-14-21-23(35)27(4,29)25(41-21)33-12-11-22(34)31-26(33)37/h5-12,15-16,21,23,25,30,35H,13-14H2,1-4H3,(H,32,38)(H,31,34,37)/t16-,21+,23+,25+,27+,43?/m0/s1
• InChIKey: HGOHXAJIOKIMDW-XITSNYBHSA-N
• XLogP: 2.45
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	2.45
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,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate (CID 118860399) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(C2=CC=C(F)CN2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is HGOHXAJIOKIMDW-XITSNYBHSA-N. The full InChI is InChI=1S/C27H33F2N4O9P/c1-15(2)40-24(36)16(3)32-43(38,42-19-8-5-17(6-9-19)20-10-7-18(28)13-30-20)39-14-21-23(35)27(4,29)25(41-21)33-12-11-22(34)31-26(33)37/h5-12,15-16,21,23,25,30,35H,13-14H2,1-4H3,(H,32,38)(H,31,34,37)/t16-,21+,23+,25+,27+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 626.55 g/mol, XLogP of 2.45, 11 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,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).