benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate

C33H35BrN3O9P — CID 11513261

About benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate

benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 11513261) has the molecular formula C33H35BrN3O9P and a molecular weight of 728.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 11513261
• Molecular Formula: C33H35BrN3O9P
• Molecular Weight: 728.53 g/mol
• Exact Mass: 727.13
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H35BrN3O9P/c1-21(2)30(32(40)43-19-22-9-4-3-5-10-22)36-47(42,46-27-14-8-12-23-11-6-7-13-25(23)27)44-20-28-26(38)17-29(45-28)37-18-24(15-16-34)31(39)35-33(37)41/h3-16,18,21,26,28-30,38H,17,19-20H2,1-2H3,(H,36,42)(H,35,39,41)/b16-15+/t26-,28+,29+,30-,47?/m0/s1
• InChIKey: OSMVQMOJUIKEHY-ZWEVURCQSA-N
• XLogP: 5.27
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate (CID 11513261) is benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate is CC(C)[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is OSMVQMOJUIKEHY-ZWEVURCQSA-N. The full InChI is InChI=1S/C33H35BrN3O9P/c1-21(2)30(32(40)43-19-22-9-4-3-5-10-22)36-47(42,46-27-14-8-12-23-11-6-7-13-25(23)27)44-20-28-26(38)17-29(45-28)37-18-24(15-16-34)31(39)35-33(37)41/h3-16,18,21,26,28-30,38H,17,19-20H2,1-2H3,(H,36,42)(H,35,39,41)/b16-15+/t26-,28+,29+,30-,47?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate?

benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 728.53 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 11513261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).