benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

C27H28BrN4O11P — CID 58664004

About benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 58664004) has the molecular formula C27H28BrN4O11P and a molecular weight of 695.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 58664004
• Molecular Formula: C27H28BrN4O11P
• Molecular Weight: 695.42 g/mol
• Exact Mass: 694.07
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H28BrN4O11P/c1-17(26(35)40-15-18-5-3-2-4-6-18)30-44(39,43-21-9-7-20(8-10-21)32(37)38)41-16-23-22(33)13-24(42-23)31-14-19(11-12-28)25(34)29-27(31)36/h2-12,14,17,22-24,33H,13,15-16H2,1H3,(H,30,39)(H,29,34,36)/b12-11+/t17-,22?,23+,24+,44?/m0/s1
• InChIKey: VYEAMCNXRUDZDS-YCPMIWBNSA-N
• XLogP: 3.38
• TPSA: 201.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 58664004) is benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.

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

The InChIKey is VYEAMCNXRUDZDS-YCPMIWBNSA-N. The full InChI is InChI=1S/C27H28BrN4O11P/c1-17(26(35)40-15-18-5-3-2-4-6-18)30-44(39,43-21-9-7-20(8-10-21)32(37)38)41-16-23-22(33)13-24(42-23)31-14-19(11-12-28)25(34)29-27(31)36/h2-12,14,17,22-24,33H,13,15-16H2,1H3,(H,30,39)(H,29,34,36)/b12-11+/t17-,22?,23+,24+,44?/m0/s1.

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

benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 695.42 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 58664004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).