(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol

C19H37N3O11 — CID 70901524

IUPAC(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol
SMILESCNCC1O[C@H](O[C@@H]2CC[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)C(N)C3O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C19H37N3O11/c1-22-4-8-12(25)15(28)16(29)19(31-8)30-7-3-2-6(20)17(13(7)26)33-18-14(27)10(21)11(24)9(5-23)32-18/h6-19,22-29H,2-5,20-21H2,1H3/t6-,7-,8?,9?,10?,11-,12-,13?,14?,15?,16?,17?,18-,19+/m1/s1
InChIKeyWPXHAAQYJXDSJO-IJHQLFKISA-N
MW483.52 g/mol
LogP-5.97
Rot. Bonds7

About (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol

(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol (PubChem CID 70901524) has the molecular formula C19H37N3O11 and a molecular weight of 483.52 g/mol. Its IUPAC name is (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol
PubChem CID70901524
Molecular FormulaC19H37N3O11
Molecular Weight483.52 g/mol
Exact Mass483.24
IUPAC Name(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol
SMILESCNCC1O[C@H](O[C@@H]2CC[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)C(N)C3O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C19H37N3O11/c1-22-4-8-12(25)15(28)16(29)19(31-8)30-7-3-2-6(20)17(13(7)26)33-18-14(27)10(21)11(24)9(5-23)32-18/h6-19,22-29H,2-5,20-21H2,1H3/t6-,7-,8?,9?,10?,11-,12-,13?,14?,15?,16?,17?,18-,19+/m1/s1
InChIKeyWPXHAAQYJXDSJO-IJHQLFKISA-N
XLogP-5.97
TPSA242.60 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.52
LogP ≤ 5-5.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol 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

(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(aminomethyl)oxane-3,4,5-triol
CID 70901531
(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
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139589110
(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(methylaminomethyl)oxane-3,4-diol
CID 90668417
(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
(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,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
N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-2-methylpropanamide
CID 71503173
(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
(1R,2R,3S,4S,5S,6R)-5-amino-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
CID 101491035
N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
CID 159474929

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol (CID 70901524) is (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol is CNCC1O[C@H](O[C@@H]2CC[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)C(N)C3O)C2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol?
The InChIKey is WPXHAAQYJXDSJO-IJHQLFKISA-N. The full InChI is InChI=1S/C19H37N3O11/c1-22-4-8-12(25)15(28)16(29)19(31-8)30-7-3-2-6(20)17(13(7)26)33-18-14(27)10(21)11(24)9(5-23)32-18/h6-19,22-29H,2-5,20-21H2,1H3/t6-,7-,8?,9?,10?,11-,12-,13?,14?,15?,16?,17?,18-,19+/m1/s1.
What are the key properties of (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol?
(2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol has a molecular weight of 483.52 g/mol, XLogP of -5.97, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(1R,4R)-4-amino-3-[(2S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(methylaminomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70901524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).