benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C33H34N3O8P — CID 169257096

About benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 169257096) has the molecular formula C33H34N3O8P and a molecular weight of 631.62 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 169257096
• Molecular Formula: C33H34N3O8P
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.21
• IUPAC Name: benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: Cc1cn([C@H]2C=C[C@@](C)(CO[P@@](=O)(N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C33H34N3O8P/c1-24-21-36(32(39)34-30(24)37)29-18-19-33(2,43-29)23-42-45(40,44-27-16-10-5-11-17-27)35-28(20-25-12-6-3-7-13-25)31(38)41-22-26-14-8-4-9-15-26/h3-19,21,28-29H,20,22-23H2,1-2H3,(H,35,40)(H,34,37,39)/t28-,29+,33-,45-/m0/s1
• InChIKey: ZEBSGGBHYQDYBC-MQKQBDFKSA-N
• XLogP: 4.84
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 169257096) is benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is Cc1cn([C@H]2C=C[C@@](C)(CO[P@@](=O)(N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is ZEBSGGBHYQDYBC-MQKQBDFKSA-N. The full InChI is InChI=1S/C33H34N3O8P/c1-24-21-36(32(39)34-30(24)37)29-18-19-33(2,43-29)23-42-45(40,44-27-16-10-5-11-17-27)35-28(20-25-12-6-3-7-13-25)31(38)41-22-26-14-8-4-9-15-26/h3-19,21,28-29H,20,22-23H2,1-2H3,(H,35,40)(H,34,37,39)/t28-,29+,33-,45-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 631.62 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 169257096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).