(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

C27H63N3O10 — CID 161077961

IUPAC(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
SMILESC.C.C.C.C.CCCC[C@@H]1CC(N)[C@@H](O[C@H]2OC([C@@H](C)O)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)C2O)C1O
InChIInChI=1S/C22H43N3O10.5CH4/c1-3-4-5-9-6-10(24)19(34-21-12(25)15(29)16(30)18(33-21)8(2)26)20(13(9)27)35-22-17(31)14(28)11(7-23)32-22;;;;;/h8-22,26-31H,3-7,23-25H2,1-2H3;5*1H4/t8-,9-,10?,11-,12?,13?,14+,15-,16+,17?,18?,19-,20-,21-,22+;;;;;/m1...../s1
InChIKeyUFNNGANWAXNPNK-ADKWCYHUSA-N
MW589.81 g/mol
LogP-0.60
Rot. Bonds9

About (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

(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 (PubChem CID 161077961) has the molecular formula C27H63N3O10 and a molecular weight of 589.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161077961
Molecular FormulaC27H63N3O10
Molecular Weight589.81 g/mol
Exact Mass589.45
IUPAC Name(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
SMILESC.C.C.C.C.CCCC[C@@H]1CC(N)[C@@H](O[C@H]2OC([C@@H](C)O)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)C2O)C1O
InChIInChI=1S/C22H43N3O10.5CH4/c1-3-4-5-9-6-10(24)19(34-21-12(25)15(29)16(30)18(33-21)8(2)26)20(13(9)27)35-22-17(31)14(28)11(7-23)32-22;;;;;/h8-22,26-31H,3-7,23-25H2,1-2H3;5*1H4/t8-,9-,10?,11-,12?,13?,14+,15-,16+,17?,18?,19-,20-,21-,22+;;;;;/m1...../s1
InChIKeyUFNNGANWAXNPNK-ADKWCYHUSA-N
XLogP-0.60
TPSA236.36 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 5-0.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
2-[(1R)-1-[(2R,3R,5S)-5-[(1R,2R,5S)-3-amino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxy-2-oxohexyl)cyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]ethyl]guanidine
CID 161422387
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 142450601
(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
5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
CID 135176461
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 71017291
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C.C.C.CCCC[C@@H]1CC(N)[C@@H](O[C@H]2OC([C@@H](C)O)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)C2O)C1O.
What is the InChIKey of (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?
The InChIKey is UFNNGANWAXNPNK-ADKWCYHUSA-N. The full InChI is InChI=1S/C22H43N3O10.5CH4/c1-3-4-5-9-6-10(24)19(34-21-12(25)15(29)16(30)18(33-21)8(2)26)20(13(9)27)35-22-17(31)14(28)11(7-23)32-22;;;;;/h8-22,26-31H,3-7,23-25H2,1-2H3;5*1H4/t8-,9-,10?,11-,12?,13?,14+,15-,16+,17?,18?,19-,20-,21-,22+;;;;;/m1...../s1.
What are the key properties of (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?
(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 has a molecular weight of 589.81 g/mol, XLogP of -0.60, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161077961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).