diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H18BrF2N4O7P — CID 175676209

IUPACdiazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)C2(F)F)cc1/C=C/Br.[NH4+].[NH4+]
InChIInChI=1S/C11H12BrF2N2O7P.2H3N/c12-2-1-5-3-16(10(19)15-8(5)18)9-11(13,14)7(17)6(23-9)4-24(20,21)22;;/h1-3,6-7,9,17H,4H2,(H,15,18,19)(H2,20,21,22);2*1H3/b2-1+;;/t6-,7-,9-;;/m1../s1
InChIKeyDJPWRCUMKUMFBG-ZTNXPNQYSA-N
MW467.16 g/mol
LogP-0.54
Rot. Bonds4

About diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione

diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175676209) has the molecular formula C11H18BrF2N4O7P and a molecular weight of 467.16 g/mol. Its IUPAC name is diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namediazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID175676209
Molecular FormulaC11H18BrF2N4O7P
Molecular Weight467.16 g/mol
Exact Mass466.01
IUPAC Namediazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)C2(F)F)cc1/C=C/Br.[NH4+].[NH4+]
InChIInChI=1S/C11H12BrF2N2O7P.2H3N/c12-2-1-5-3-16(10(19)15-8(5)18)9-11(13,14)7(17)6(23-9)4-24(20,21)22;;/h1-3,6-7,9,17H,4H2,(H,15,18,19)(H2,20,21,22);2*1H3/b2-1+;;/t6-,7-,9-;;/m1../s1
InChIKeyDJPWRCUMKUMFBG-ZTNXPNQYSA-N
XLogP-0.54
TPSA220.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 175676207
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 121487405
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214

Frequently Asked Questions

What is the IUPAC name of diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 175676209) is diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)C2(F)F)cc1/C=C/Br.[NH4+].[NH4+].
What is the InChIKey of diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DJPWRCUMKUMFBG-ZTNXPNQYSA-N. The full InChI is InChI=1S/C11H12BrF2N2O7P.2H3N/c12-2-1-5-3-16(10(19)15-8(5)18)9-11(13,14)7(17)6(23-9)4-24(20,21)22;;/h1-3,6-7,9,17H,4H2,(H,15,18,19)(H2,20,21,22);2*1H3/b2-1+;;/t6-,7-,9-;;/m1../s1.
What are the key properties of diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 467.16 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175676209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).