propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate

C23H29F2N4O8P — CID 129281212

About propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate (PubChem CID 129281212) has the molecular formula C23H29F2N4O8P and a molecular weight of 558.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate
• PubChem CID: 129281212
• Molecular Formula: C23H29F2N4O8P
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)/N=C/P(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(C)(F)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H29F2N4O8P/c1-13(2)35-20(31)14(3)27-12-38(33,37-15-8-6-5-7-9-15)34-11-17-18(30)23(4,25)21(36-17)29-10-16(24)19(26)28-22(29)32/h5-10,12-14,17-18,21,30H,11H2,1-4H3,(H2,26,28,32)/b27-12+/t14-,17+,18-,21+,23?,38?/m0/s1
• InChIKey: MHVYTUMGRCVRLP-RPUMREFHSA-N
• XLogP: 2.61
• TPSA: 164.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate (CID 129281212) is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate is CC(C)OC(=O)[C@H](C)/N=C/P(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(C)(F)[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate?

The InChIKey is MHVYTUMGRCVRLP-RPUMREFHSA-N. The full InChI is InChI=1S/C23H29F2N4O8P/c1-13(2)35-20(31)14(3)27-12-38(33,37-15-8-6-5-7-9-15)34-11-17-18(30)23(4,25)21(36-17)29-10-16(24)19(26)28-22(29)32/h5-10,12-14,17-18,21,30H,11H2,1-4H3,(H2,26,28,32)/b27-12+/t14-,17+,18-,21+,23?,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate has a molecular weight of 558.48 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate is sourced from PubChem (CID 129281212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).