(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

C18H35N3O10 — CID 71017291

IUPAC(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
SMILESC[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)C2O)C1O
InChIInChI=1S/C18H35N3O10/c1-5-2-6(20)15(30-17-9(21)13(26)12(25)8(4-22)29-17)16(10(5)23)31-18-14(27)11(24)7(3-19)28-18/h5-18,22-27H,2-4,19-21H2,1H3/t5-,6?,7-,8?,9?,10?,11+,12-,13-,14?,15-,16-,17-,18+/m1/s1
InChIKeyDKWHJTYOIJWUKE-CHFJGAEBSA-N
MW453.49 g/mol
LogP-5.34
Rot. Bonds6

About (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

(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 (PubChem CID 71017291) has the molecular formula C18H35N3O10 and a molecular weight of 453.49 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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID71017291
Molecular FormulaC18H35N3O10
Molecular Weight453.49 g/mol
Exact Mass453.23
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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESC[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)C2O)C1O
InChIInChI=1S/C18H35N3O10/c1-5-2-6(20)15(30-17-9(21)13(26)12(25)8(4-22)29-17)16(10(5)23)31-18-14(27)11(24)7(3-19)28-18/h5-18,22-27H,2-4,19-21H2,1H3/t5-,6?,7-,8?,9?,10?,11+,12-,13-,14?,15-,16-,17-,18+/m1/s1
InChIKeyDKWHJTYOIJWUKE-CHFJGAEBSA-N
XLogP-5.34
TPSA236.36 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500453.49
LogP ≤ 5-5.34
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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(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
(2S,3R,4S,5S,6R)-5-amino-6-[(1S,2S,3R,4S,6R)-6-amino-2-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(methylamino)cyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 163056908
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 160821025
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2,3-dihydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 167615692
(3S,5S,6S)-5-amino-6-[(1R,3R)-4,6-diamino-2-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118563853
(2S,3R,4S,5R,6S)-5-amino-6-[(2S,3R,4R,5R)-5-[(1R,2S,3S,5R,6S)-3-amino-2-[(2R,3S,4R,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 163020439
(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
(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
(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

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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 71017291) is (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.
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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is C[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DKWHJTYOIJWUKE-CHFJGAEBSA-N. The full InChI is InChI=1S/C18H35N3O10/c1-5-2-6(20)15(30-17-9(21)13(26)12(25)8(4-22)29-17)16(10(5)23)31-18-14(27)11(24)7(3-19)28-18/h5-18,22-27H,2-4,19-21H2,1H3/t5-,6?,7-,8?,9?,10?,11+,12-,13-,14?,15-,16-,17-,18+/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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
(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 has a molecular weight of 453.49 g/mol, XLogP of -5.34, 6 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-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 71017291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).