(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

C12H17FN3O4+ — CID 147650638

IUPAC(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
SMILES[H]/N=C1\C=C[N+]2(C(=O)N1)[C@@H]1O[C@@](CO)(CCC)[C@@H](O)[C@]12F
InChIInChI=1S/C12H16FN3O4/c1-2-4-11(6-17)8(18)12(13)9(20-11)16(12)5-3-7(14)15-10(16)19/h3,5,8-9,17-18H,2,4,6H2,1H3,(H-,14,15,19)/p+1/t8-,9-,11-,12-,16?/m1/s1
InChIKeyWVWXLJQUFJVNIY-NYNCAIRASA-O
MW286.28 g/mol
LogP-0.05
Rot. Bonds3

About (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

(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 (PubChem CID 147650638) has the molecular formula C12H17FN3O4+ and a molecular weight of 286.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147650638
Molecular FormulaC12H17FN3O4+
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(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
SMILES[H]/N=C1\C=C[N+]2(C(=O)N1)[C@@H]1O[C@@](CO)(CCC)[C@@H](O)[C@]12F
InChIInChI=1S/C12H16FN3O4/c1-2-4-11(6-17)8(18)12(13)9(20-11)16(12)5-3-7(14)15-10(16)19/h3,5,8-9,17-18H,2,4,6H2,1H3,(H-,14,15,19)/p+1/t8-,9-,11-,12-,16?/m1/s1
InChIKeyWVWXLJQUFJVNIY-NYNCAIRASA-O
XLogP-0.05
TPSA102.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(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
(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
1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-5-imino-2H-1,4-diazepin-3-one
CID 169190428
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one
CID 166046741
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4,5-bis(hydroxymethyl)-6-imino-5-methyl-1,3-diazinan-2-one
CID 176684581
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\C=C[N+]2(C(=O)N1)[C@@H]1O[C@@](CO)(CCC)[C@@H](O)[C@]12F.
What is the InChIKey of (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?
The InChIKey is WVWXLJQUFJVNIY-NYNCAIRASA-O. The full InChI is InChI=1S/C12H16FN3O4/c1-2-4-11(6-17)8(18)12(13)9(20-11)16(12)5-3-7(14)15-10(16)19/h3,5,8-9,17-18H,2,4,6H2,1H3,(H-,14,15,19)/p+1/t8-,9-,11-,12-,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 286.28 g/mol, XLogP of -0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).