(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol

C20H40N4O11 — CID 67806284

IUPAC(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol
SMILESCN[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CCN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIInChI=1S/C20H40N4O11/c1-24-7-4-6(22)17(34-20-15(30)14(29)12(27)8(32-20)2-3-21)16(31)18(7)35-19-13(28)10(23)11(26)9(5-25)33-19/h6-20,24-31H,2-5,21-23H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17?,18-,19+,20+/m0/s1
InChIKeyKABVKQCWIHSOAV-OSQIWASTSA-N
MW512.56 g/mol
LogP-6.64
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol (PubChem CID 67806284) has the molecular formula C20H40N4O11 and a molecular weight of 512.56 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol
PubChem CID67806284
Molecular FormulaC20H40N4O11
Molecular Weight512.56 g/mol
Exact Mass512.27
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol
SMILESCN[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CCN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIInChI=1S/C20H40N4O11/c1-24-7-4-6(22)17(34-20-15(30)14(29)12(27)8(32-20)2-3-21)16(31)18(7)35-19-13(28)10(23)11(26)9(5-25)33-19/h6-20,24-31H,2-5,21-23H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17?,18-,19+,20+/m0/s1
InChIKeyKABVKQCWIHSOAV-OSQIWASTSA-N
XLogP-6.64
TPSA268.62 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 5-6.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25202222
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
(2S)-4-amino-N-[(1S,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 156903266
(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
(2S)-4-amino-N-[(1R,2R,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 124835987
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 13019023
(2S)-4-amino-N-[(2S,3S)-5-amino-2-[(5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 134693982
3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
CID 11093115
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;hydrochloride
CID 66872570

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol (CID 67806284) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol is CN[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CCN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol?
The InChIKey is KABVKQCWIHSOAV-OSQIWASTSA-N. The full InChI is InChI=1S/C20H40N4O11/c1-24-7-4-6(22)17(34-20-15(30)14(29)12(27)8(32-20)2-3-21)16(31)18(7)35-19-13(28)10(23)11(26)9(5-25)33-19/h6-20,24-31H,2-5,21-23H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17?,18-,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol has a molecular weight of 512.56 g/mol, XLogP of -6.64, 8 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4-(methylamino)cyclohexyl]oxy-6-(2-aminoethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67806284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).