ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate

C28H31BrN3O9P — CID 134133646

IUPACethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12
InChIInChI=1S/C28H31BrN3O9P/c1-2-38-27(35)21-10-6-14-32(21)42(37,41-23-11-5-8-18-7-3-4-9-20(18)23)39-17-24-22(33)15-25(40-24)31-16-19(12-13-29)26(34)30-28(31)36/h3-5,7-9,11-13,16,21-22,24-25,33H,2,6,10,14-15,17H2,1H3,(H,30,34,36)/b13-12+/t21-,22-,24+,25+,42?/m0/s1
InChIKeyNNQAKXZWBNXLCG-PUZPKRLOSA-N
MW664.45 g/mol
LogP3.93
Rot. Bonds10

About ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate (PubChem CID 134133646) has the molecular formula C28H31BrN3O9P and a molecular weight of 664.45 g/mol. Its IUPAC name is ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate
PubChem CID134133646
Molecular FormulaC28H31BrN3O9P
Molecular Weight664.45 g/mol
Exact Mass663.10
IUPAC Nameethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12
InChIInChI=1S/C28H31BrN3O9P/c1-2-38-27(35)21-10-6-14-32(21)42(37,41-23-11-5-8-18-7-3-4-9-20(18)23)39-17-24-22(33)15-25(40-24)31-16-19(12-13-29)26(34)30-28(31)36/h3-5,7-9,11-13,16,21-22,24-25,33H,2,6,10,14-15,17H2,1H3,(H,30,34,36)/b13-12+/t21-,22-,24+,25+,42?/m0/s1
InChIKeyNNQAKXZWBNXLCG-PUZPKRLOSA-N
XLogP3.93
TPSA149.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl (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 134156156
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
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134150815
2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134149035
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
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
1-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 148938525
ethyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 134152322
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90894599
methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 58664018

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate (CID 134133646) is ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12.
What is the InChIKey of ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate?
The InChIKey is NNQAKXZWBNXLCG-PUZPKRLOSA-N. The full InChI is InChI=1S/C28H31BrN3O9P/c1-2-38-27(35)21-10-6-14-32(21)42(37,41-23-11-5-8-18-7-3-4-9-20(18)23)39-17-24-22(33)15-25(40-24)31-16-19(12-13-29)26(34)30-28(31)36/h3-5,7-9,11-13,16,21-22,24-25,33H,2,6,10,14-15,17H2,1H3,(H,30,34,36)/b13-12+/t21-,22-,24+,25+,42?/m0/s1.
What are the key properties of ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 664.45 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134133646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).