2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H33BrN3O9P — CID 59853410

About 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 59853410) has the molecular formula C25H33BrN3O9P and a molecular weight of 630.43 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 59853410
• Molecular Formula: C25H33BrN3O9P
• Molecular Weight: 630.43 g/mol
• Exact Mass: 629.11
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C25H33BrN3O9P/c1-16(23(32)35-15-25(2,3)4)28-39(34,38-18-8-6-5-7-9-18)36-14-20-19(30)12-21(37-20)29-13-17(10-11-26)22(31)27-24(29)33/h5-11,13,16,19-21,30H,12,14-15H2,1-4H3,(H,28,34)(H,27,31,33)/b11-10+/t16-,19?,20?,21?,39?/m0/s1
• InChIKey: FJLKWSUQMFBOGC-VNDPRMPFSA-N
• XLogP: 3.32
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.43
LogP ≤ 5	3.32
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 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 59853410) is 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OCC(C)(C)C.

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

The InChIKey is FJLKWSUQMFBOGC-VNDPRMPFSA-N. The full InChI is InChI=1S/C25H33BrN3O9P/c1-16(23(32)35-15-25(2,3)4)28-39(34,38-18-8-6-5-7-9-18)36-14-20-19(30)12-21(37-20)29-13-17(10-11-26)22(31)27-24(29)33/h5-11,13,16,19-21,30H,12,14-15H2,1-4H3,(H,28,34)(H,27,31,33)/b11-10+/t16-,19?,20?,21?,39?/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 630.43 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 59853410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).