[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate

C25H31BrN3O9P — CID 6478070

IUPAC[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)CC(C)C)OC2
InChIInChI=1S/C25H31BrN3O9P/c1-14(2)9-18(27)24(31)37-19-10-21(29-11-16(7-8-26)23(30)28-25(29)32)36-20(19)13-35-39(33)34-12-17-6-4-5-15(3)22(17)38-39/h4-8,11,14,18-21H,9-10,12-13,27H2,1-3H3,(H,28,30,32)/b8-7+/t18-,19-,20+,21+,39?/m0/s1
InChIKeyANEMIQSSWSSPTO-HWFLVKIXSA-N
MW628.41 g/mol
LogP3.52
Rot. Bonds9

About [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate (PubChem CID 6478070) has the molecular formula C25H31BrN3O9P and a molecular weight of 628.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate
PubChem CID6478070
Molecular FormulaC25H31BrN3O9P
Molecular Weight628.41 g/mol
Exact Mass627.10
IUPAC Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)CC(C)C)OC2
InChIInChI=1S/C25H31BrN3O9P/c1-14(2)9-18(27)24(31)37-19-10-21(29-11-16(7-8-26)23(30)28-25(29)32)36-20(19)13-35-39(33)34-12-17-6-4-5-15(3)22(17)38-39/h4-8,11,14,18-21H,9-10,12-13,27H2,1-3H3,(H,28,30,32)/b8-7+/t18-,19-,20+,21+,39?/m0/s1
InChIKeyANEMIQSSWSSPTO-HWFLVKIXSA-N
XLogP3.52
TPSA161.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2R)-2-aminopropanoate
CID 6478067
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] 2-amino-3-methylpentanoate
CID 6478073
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11050723
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10974447
1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 71452935
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
CID 88740593
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 3,4-dichlorobenzoate
CID 88740304
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
CID 88742553

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate (CID 6478070) is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate is Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)CC(C)C)OC2.
What is the InChIKey of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is ANEMIQSSWSSPTO-HWFLVKIXSA-N. The full InChI is InChI=1S/C25H31BrN3O9P/c1-14(2)9-18(27)24(31)37-19-10-21(29-11-16(7-8-26)23(30)28-25(29)32)36-20(19)13-35-39(33)34-12-17-6-4-5-15(3)22(17)38-39/h4-8,11,14,18-21H,9-10,12-13,27H2,1-3H3,(H,28,30,32)/b8-7+/t18-,19-,20+,21+,39?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate?
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 628.41 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 6478070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).