5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

C13H27N3O7 — CID 135176461

IUPAC5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
SMILESC[C@@H](O)C1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIInChI=1S/C13H27N3O7/c1-3(17)11-10(21)8(19)6(16)13(22-11)23-12-5(15)2-4(14)7(18)9(12)20/h3-13,17-21H,2,14-16H2,1H3/t3-,4?,5?,6?,7?,8?,9?,10?,11?,12?,13?/m1/s1
InChIKeyWCWFAVKENOLGNG-OEVJRYKJSA-N
MW337.37 g/mol
LogP-4.69
Rot. Bonds3

About 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol (PubChem CID 135176461) has the molecular formula C13H27N3O7 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol.

Molecular Properties

Compound Name5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
PubChem CID135176461
Molecular FormulaC13H27N3O7
Molecular Weight337.37 g/mol
Exact Mass337.18
IUPAC Name5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
SMILESC[C@@H](O)C1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIInChI=1S/C13H27N3O7/c1-3(17)11-10(21)8(19)6(16)13(22-11)23-12-5(15)2-4(14)7(18)9(12)20/h3-13,17-21H,2,14-16H2,1H3/t3-,4?,5?,6?,7?,8?,9?,10?,11?,12?,13?/m1/s1
InChIKeyWCWFAVKENOLGNG-OEVJRYKJSA-N
XLogP-4.69
TPSA197.67 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 5-4.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S,6S)-5-amino-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 159149334
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1S)-1,2-dihydroxyethyl]oxane-3,4-diol
CID 137417284
5-amino-6-[(2R)-6-amino-2,3-dihydroxy-4-(2-methylpropylamino)cyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol
CID 166766937
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 50990066
2-[[(2R,5S)-5-[(2R,5R)-3,5-diamino-2-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl]guanidine
CID 126675042
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 2733531
(2R,3S,4R,5R,6S)-5-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;sulfuric acid
CID 127044423
(2R,5R)-2-[(1S,4S)-4,6-diamino-3-[(2S,5S)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 44658668
(3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CID 131664887
(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
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
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-butyl-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol;methane
CID 161077961

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol?
The IUPAC name of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol (CID 135176461) is 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol.
What is the SMILES notation for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol?
The canonical SMILES for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol is C[C@@H](O)C1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O.
What is the InChIKey of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol?
The InChIKey is WCWFAVKENOLGNG-OEVJRYKJSA-N. The full InChI is InChI=1S/C13H27N3O7/c1-3(17)11-10(21)8(19)6(16)13(22-11)23-12-5(15)2-4(14)7(18)9(12)20/h3-13,17-21H,2,14-16H2,1H3/t3-,4?,5?,6?,7?,8?,9?,10?,11?,12?,13?/m1/s1.
What are the key properties of 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol?
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol has a molecular weight of 337.37 g/mol, XLogP of -4.69, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol is sourced from PubChem (CID 135176461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).