N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

C29H36FN4O11P — CID 126736108

About N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (PubChem CID 126736108) has the molecular formula C29H36FN4O11P and a molecular weight of 666.60 g/mol. Its IUPAC name is N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 126736108
• Molecular Formula: C29H36FN4O11P
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.21
• IUPAC Name: N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2ccn([C@@H](C)OC(CO[P@@](=O)(N[C@@H](C)C=O)Oc3ccccc3)[C@H](O)CF)c(=O)n2)cc(OC)c1OC
• InChI: InChI=1S/C29H36FN4O11P/c1-18(16-35)33-46(39,45-21-9-7-6-8-10-21)43-17-25(22(36)15-30)44-19(2)34-12-11-26(32-29(34)38)31-28(37)20-13-23(40-3)27(42-5)24(14-20)41-4/h6-14,16,18-19,22,25,36H,15,17H2,1-5H3,(H,33,39)(H,31,32,37,38)/t18-,19+,22+,25?,46-/m0/s1
• InChIKey: PPJSEUQVMBEICU-UWDAGVBESA-N
• XLogP: 3.14
• TPSA: 185.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.60
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide (CID 126736108) is N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccn([C@@H](C)OC(CO[P@@](=O)(N[C@@H](C)C=O)Oc3ccccc3)[C@H](O)CF)c(=O)n2)cc(OC)c1OC.

What is the InChIKey of N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is PPJSEUQVMBEICU-UWDAGVBESA-N. The full InChI is InChI=1S/C29H36FN4O11P/c1-18(16-35)33-46(39,45-21-9-7-6-8-10-21)43-17-25(22(36)15-30)44-19(2)34-12-11-26(32-29(34)38)31-28(37)20-13-23(40-3)27(42-5)24(14-20)41-4/h6-14,16,18-19,22,25,36H,15,17H2,1-5H3,(H,33,39)(H,31,32,37,38)/t18-,19+,22+,25?,46-/m0/s1.

What are the key properties of N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide?

N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 666.60 g/mol, XLogP of 3.14, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 126736108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).