(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol

C12H24F2N4O5 — CID 101343529

IUPAC(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)C1(F)F
InChIInChI=1S/C12H24F2N4O5/c13-12(14)5(2-15)22-11(6(18)10(12)21)23-9-4(17)1-3(16)7(19)8(9)20/h3-11,19-21H,1-2,15-18H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-/m1/s1
InChIKeyXUMXINHGYADSNO-LXCZTWDNSA-N
MW342.34 g/mol
LogP-3.84
Rot. Bonds3

About (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol (PubChem CID 101343529) has the molecular formula C12H24F2N4O5 and a molecular weight of 342.34 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
PubChem CID101343529
Molecular FormulaC12H24F2N4O5
Molecular Weight342.34 g/mol
Exact Mass342.17
IUPAC Name(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)C1(F)F
InChIInChI=1S/C12H24F2N4O5/c13-12(14)5(2-15)22-11(6(18)10(12)21)23-9-4(17)1-3(16)7(19)8(9)20/h3-11,19-21H,1-2,15-18H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-/m1/s1
InChIKeyXUMXINHGYADSNO-LXCZTWDNSA-N
XLogP-3.84
TPSA183.23 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 5-3.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 12900028
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
4,6-diamino-3-[3-amino-6-(aminomethyl)-4,5-dimethyloxan-2-yl]oxycyclohexane-1,2-diol
CID 59612304
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CID 44558870
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70634841
(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol
CID 154499036
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-5-(6-aminohexoxy)-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 3013634
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
CID 137417284
2-(aminomethyl)-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxyoxane-3,5-diol;sulfuric acid
CID 118816015
(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol (CID 101343529) is (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)C1(F)F.
What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
The InChIKey is XUMXINHGYADSNO-LXCZTWDNSA-N. The full InChI is InChI=1S/C12H24F2N4O5/c13-12(14)5(2-15)22-11(6(18)10(12)21)23-9-4(17)1-3(16)7(19)8(9)20/h3-11,19-21H,1-2,15-18H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol?
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol has a molecular weight of 342.34 g/mol, XLogP of -3.84, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,6R)-3-amino-6-(aminomethyl)-5,5-difluoro-4-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol is sourced from PubChem (CID 101343529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).