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

C26H31ClFN4O9PS — CID 145006970

About propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 145006970) has the molecular formula C26H31ClFN4O9PS and a molecular weight of 661.05 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 145006970
• Molecular Formula: C26H31ClFN4O9PS
• Molecular Weight: 661.05 g/mol
• Exact Mass: 660.12
• IUPAC Name: propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: Cc1nc(-c2ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cc2)c(Cl)s1
• InChI: InChI=1S/C26H31ClFN4O9PS/c1-13(2)39-23(35)14(3)31-42(37,41-17-8-6-16(7-9-17)20-22(27)43-15(4)29-20)38-12-18-21(34)26(5,28)24(40-18)32-11-10-19(33)30-25(32)36/h6-11,13-14,18,21,24,34H,12H2,1-5H3,(H,31,37)(H,30,33,36)/t14-,18?,21+,24+,26+,42?/m0/s1
• InChIKey: VBXKDPXDGIFNMF-BKDDKAFLSA-N
• XLogP: 3.74
• TPSA: 171.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.05
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 145006970) is propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is Cc1nc(-c2ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OCC3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cc2)c(Cl)s1.

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

The InChIKey is VBXKDPXDGIFNMF-BKDDKAFLSA-N. The full InChI is InChI=1S/C26H31ClFN4O9PS/c1-13(2)39-23(35)14(3)31-42(37,41-17-8-6-16(7-9-17)20-22(27)43-15(4)29-20)38-12-18-21(34)26(5,28)24(40-18)32-11-10-19(33)30-25(32)36/h6-11,13-14,18,21,24,34H,12H2,1-5H3,(H,31,37)(H,30,33,36)/t14-,18?,21+,24+,26+,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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 661.05 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(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 145006970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).