(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one

C10H12BrFN3O4+ — CID 163575442

IUPAC(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
SMILESNC1=NC(=O)[N+]2(C=C1)[C@@H]1O[C@@](CO)(CBr)[C@@H](O)[C@]12F
InChIInChI=1S/C10H11BrFN3O4/c11-3-9(4-16)6(17)10(12)7(19-9)15(10)2-1-5(13)14-8(15)18/h1-2,6-7,16-17H,3-4H2,(H-,13,14,18)/p+1/t6-,7-,9-,10-,15?/m1/s1
InChIKeyFFMTVRFDHOKLFL-WTSFWLGQSA-O
MW337.13 g/mol
LogP-0.67
Rot. Bonds2

About (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one

(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one (PubChem CID 163575442) has the molecular formula C10H12BrFN3O4+ and a molecular weight of 337.13 g/mol. Its IUPAC name is (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one.

Molecular Properties

Compound Name(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
PubChem CID163575442
Molecular FormulaC10H12BrFN3O4+
Molecular Weight337.13 g/mol
Exact Mass336.00
IUPAC Name(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
SMILESNC1=NC(=O)[N+]2(C=C1)[C@@H]1O[C@@](CO)(CBr)[C@@H](O)[C@]12F
InChIInChI=1S/C10H11BrFN3O4/c11-3-9(4-16)6(17)10(12)7(19-9)15(10)2-1-5(13)14-8(15)18/h1-2,6-7,16-17H,3-4H2,(H-,13,14,18)/p+1/t6-,7-,9-,10-,15?/m1/s1
InChIKeyFFMTVRFDHOKLFL-WTSFWLGQSA-O
XLogP-0.67
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4R,5S)-4'-amino-3-(chloromethyl)-5,5'-difluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
CID 163834219
(1R,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-4'-imino-3-propylspiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one
CID 147650638
[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121430179
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 123135788
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
CID 170390515
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956
3-[5-(4-amino-1-methyl-2-oxopyrimidin-1-ium-1-yl)oxolan-2-yl]-N-methylpropanamide
CID 168936592

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The IUPAC name of (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one (CID 163575442) is (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one.
What is the SMILES notation for (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The canonical SMILES for (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one is NC1=NC(=O)[N+]2(C=C1)[C@@H]1O[C@@](CO)(CBr)[C@@H](O)[C@]12F.
What is the InChIKey of (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
The InChIKey is FFMTVRFDHOKLFL-WTSFWLGQSA-O. The full InChI is InChI=1S/C10H11BrFN3O4/c11-3-9(4-16)6(17)10(12)7(19-9)15(10)2-1-5(13)14-8(15)18/h1-2,6-7,16-17H,3-4H2,(H-,13,14,18)/p+1/t6-,7-,9-,10-,15?/m1/s1.
What are the key properties of (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one?
(1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one has a molecular weight of 337.13 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-4'-amino-3-(bromomethyl)-5-fluoro-4-hydroxy-3-(hydroxymethyl)spiro[2-oxa-6-azoniabicyclo[3.1.0]hexane-6,1'-pyrimidin-1-ium]-2'-one is sourced from PubChem (CID 163575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).