5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol

C13H23FN2O6 — CID 135276690

IUPAC5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol
SMILESCNC1C(OC2OC(CF)C(N)C(O)C2O)O[C@H]2C[C@@H]2C1O
InChIInChI=1S/C13H23FN2O6/c1-16-8-9(17)4-2-5(4)20-12(8)22-13-11(19)10(18)7(15)6(3-14)21-13/h4-13,16-19H,2-3,15H2,1H3/t4-,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1
InChIKeyRYJCYENZRYOLOX-HFBPESDDSA-N
MW322.33 g/mol
LogP-2.56
Rot. Bonds4

About 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol

5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol (PubChem CID 135276690) has the molecular formula C13H23FN2O6 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol
PubChem CID135276690
Molecular FormulaC13H23FN2O6
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol
SMILESCNC1C(OC2OC(CF)C(N)C(O)C2O)O[C@H]2C[C@@H]2C1O
InChIInChI=1S/C13H23FN2O6/c1-16-8-9(17)4-2-5(4)20-12(8)22-13-11(19)10(18)7(15)6(3-14)21-13/h4-13,16-19H,2-3,15H2,1H3/t4-,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1
InChIKeyRYJCYENZRYOLOX-HFBPESDDSA-N
XLogP-2.56
TPSA126.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

(2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 154027292
(2S,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 131632422
(2R,3S,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3R,4R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 124511480
(2S,3S,4R,4aR,6S,7R,8R,8aS)-7-amino-2-[(2R,3R,4S,5S,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4,6,8-triol
CID 171125513
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 140891120
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol;sulfuric acid
CID 155802491
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 13320672
(2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 153455236
2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine
CID 138726604
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
CID 140891164
(2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol
CID 154027298
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
CID 140891153

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol?
The IUPAC name of 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol (CID 135276690) is 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol.
What is the SMILES notation for 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol?
The canonical SMILES for 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol is CNC1C(OC2OC(CF)C(N)C(O)C2O)O[C@H]2C[C@@H]2C1O.
What is the InChIKey of 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol?
The InChIKey is RYJCYENZRYOLOX-HFBPESDDSA-N. The full InChI is InChI=1S/C13H23FN2O6/c1-16-8-9(17)4-2-5(4)20-12(8)22-13-11(19)10(18)7(15)6(3-14)21-13/h4-13,16-19H,2-3,15H2,1H3/t4-,5-,6?,7?,8?,9?,10?,11?,12?,13?/m0/s1.
What are the key properties of 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol?
5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol has a molecular weight of 322.33 g/mol, XLogP of -2.56, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(fluoromethyl)-2-[[(1S,6R)-5-hydroxy-4-(methylamino)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 135276690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).