methyl (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-methylpentanoate

C28H33BrN3O9P — CID 56668052

About methyl (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-methylpentanoate

methyl (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-methylpentanoate (PubChem CID 56668052) has the molecular formula C28H33BrN3O9P and a molecular weight of 666.46 g/mol. Its IUPAC name is methyl (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-methylpentanoate.

Molecular Properties

• Compound Name: methyl (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-methylpentanoate
• PubChem CID: 56668052
• Molecular Formula: C28H33BrN3O9P
• Molecular Weight: 666.46 g/mol
• Exact Mass: 665.11
• IUPAC Name: methyl (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-methylpentanoate
• SMILES: CCC(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)OC
• InChI: InChI=1S/C28H33BrN3O9P/c1-4-17(2)25(27(35)38-3)31-42(37,41-22-11-7-9-18-8-5-6-10-20(18)22)39-16-23-21(33)14-24(40-23)32-15-19(12-13-29)26(34)30-28(32)36/h5-13,15,17,21,23-25,33H,4,14,16H2,1-3H3,(H,31,37)(H,30,34,36)/b13-12+/t17?,21-,23+,24+,25-,42?/m0/s1
• InChIKey: LOEYZXVCDMNVRG-HUHIERETSA-N
• XLogP: 4.08
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.46
LogP ≤ 5	4.08
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 methyl (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-methylpentanoate?

The IUPAC name of methyl (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-methylpentanoate (CID 56668052) is methyl (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-methylpentanoate.

What is the SMILES notation for methyl (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-methylpentanoate?

The canonical SMILES for methyl (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-methylpentanoate is CCC(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)OC.

What is the InChIKey of methyl (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-methylpentanoate?

The InChIKey is LOEYZXVCDMNVRG-HUHIERETSA-N. The full InChI is InChI=1S/C28H33BrN3O9P/c1-4-17(2)25(27(35)38-3)31-42(37,41-22-11-7-9-18-8-5-6-10-20(18)22)39-16-23-21(33)14-24(40-23)32-15-19(12-13-29)26(34)30-28(32)36/h5-13,15,17,21,23-25,33H,4,14,16H2,1-3H3,(H,31,37)(H,30,34,36)/b13-12+/t17?,21-,23+,24+,25-,42?/m0/s1.

What are the key properties of methyl (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-methylpentanoate?

methyl (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-methylpentanoate has a molecular weight of 666.46 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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-methylpentanoate is sourced from PubChem (CID 56668052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).