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

C27H31ClFN4O9P — CID 118860334

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

propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 118860334) has the molecular formula C27H31ClFN4O9P and a molecular weight of 640.99 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 118860334
• Molecular Formula: C27H31ClFN4O9P
• Molecular Weight: 640.99 g/mol
• Exact Mass: 640.15
• IUPAC Name: propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]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(-c2ncccc2Cl)cc1
• InChI: InChI=1S/C27H31ClFN4O9P/c1-15(2)40-24(36)16(3)32-43(38,42-18-9-7-17(8-10-18)22-19(28)6-5-12-30-22)39-14-20-23(35)27(4,29)25(41-20)33-13-11-21(34)31-26(33)37/h5-13,15-16,20,23,25,35H,14H2,1-4H3,(H,32,38)(H,31,34,37)/t16-,20+,23+,25+,27+,43?/m0/s1
• InChIKey: YNTVZYVMNXLVBR-VYSURVIUSA-N
• XLogP: 3.37
• TPSA: 171.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
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-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 118860334) is propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]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(-c2ncccc2Cl)cc1.

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

The InChIKey is YNTVZYVMNXLVBR-VYSURVIUSA-N. The full InChI is InChI=1S/C27H31ClFN4O9P/c1-15(2)40-24(36)16(3)32-43(38,42-18-9-7-17(8-10-18)22-19(28)6-5-12-30-22)39-14-20-23(35)27(4,29)25(41-20)33-13-11-21(34)31-26(33)37/h5-13,15-16,20,23,25,35H,14H2,1-4H3,(H,32,38)(H,31,34,37)/t16-,20+,23+,25+,27+,43?/m0/s1.

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

propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 640.99 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118860334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).