(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C21H43N5O10 — CID 102153407

IUPAC(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESCN(C)CCO[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H](O)[C@H](N)C[C@@H]1N
InChIInChI=1S/C21H43N5O10/c1-26(2)3-4-32-17-9(24)5-8(23)13(28)19(17)36-21-16(31)18(11(7-27)34-21)35-20-12(25)15(30)14(29)10(6-22)33-20/h8-21,27-31H,3-7,22-25H2,1-2H3/t8-,9+,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyQAHTWRQSTUGVIK-JAXQQFSESA-N
MW525.60 g/mol
LogP-6.07
Rot. Bonds10

About (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 102153407) has the molecular formula C21H43N5O10 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
PubChem CID102153407
Molecular FormulaC21H43N5O10
Molecular Weight525.60 g/mol
Exact Mass525.30
IUPAC Name(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILESCN(C)CCO[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H](O)[C@H](N)C[C@@H]1N
InChIInChI=1S/C21H43N5O10/c1-26(2)3-4-32-17-9(24)5-8(23)13(28)19(17)36-21-16(31)18(11(7-27)34-21)35-20-12(25)15(30)14(29)10(6-22)33-20/h8-21,27-31H,3-7,22-25H2,1-2H3/t8-,9+,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyQAHTWRQSTUGVIK-JAXQQFSESA-N
XLogP-6.07
TPSA254.62 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 5-6.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol with MolForge

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Related Compounds

(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
(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
(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,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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,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 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,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 118213768
(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,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 124858522
(6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(6R)-3,5-diamino-2,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70863978
(2R,3R,4S,5S,6R)-5-amino-6-[(1R,2R,3R,4R,6R)-6-amino-2-[(2S,3R,4R,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-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 162873157
(2R,3R,4R,5R,6R)-5-amino-6-[(1S,2R,3R,4R,6S)-6-amino-2-[(2R,3R,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 162873159
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-methyloxane-3,4-diol
CID 102146448
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-methyloxane-3,4-diol
CID 102146460

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 102153407) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is CN(C)CCO[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H](O)[C@H](N)C[C@@H]1N.
What is the InChIKey of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
The InChIKey is QAHTWRQSTUGVIK-JAXQQFSESA-N. The full InChI is InChI=1S/C21H43N5O10/c1-26(2)3-4-32-17-9(24)5-8(23)13(28)19(17)36-21-16(31)18(11(7-27)34-21)35-20-12(25)15(30)14(29)10(6-22)33-20/h8-21,27-31H,3-7,22-25H2,1-2H3/t8-,9+,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 525.60 g/mol, XLogP of -6.07, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[2-(dimethylamino)ethoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 102153407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).