(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H40N2O12 — CID 164812146

IUPAC(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CN)C(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)C2N)C1O
InChIInChI=1S/C21H40N2O12/c1-21(2,3)18-15(30)17(9(6-25)31-18)34-19-10(23)12(27)16(7(4-22)32-19)35-20-14(29)13(28)11(26)8(5-24)33-20/h7-20,24-30H,4-6,22-23H2,1-3H3/t7-,8?,9+,10?,11+,12?,13?,14+,15?,16?,17-,18+,19-,20+/m0/s1
InChIKeyJFORVBKWNCQSHG-VXRQDWAJSA-N
MW512.55 g/mol
LogP-4.90
Rot. Bonds7

About (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164812146) has the molecular formula C21H40N2O12 and a molecular weight of 512.55 g/mol. Its IUPAC name is (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164812146
Molecular FormulaC21H40N2O12
Molecular Weight512.55 g/mol
Exact Mass512.26
IUPAC Name(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CN)C(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)C2N)C1O
InChIInChI=1S/C21H40N2O12/c1-21(2,3)18-15(30)17(9(6-25)31-18)34-19-10(23)12(27)16(7(4-22)32-19)35-20-14(29)13(28)11(26)8(5-24)33-20/h7-20,24-30H,4-6,22-23H2,1-3H3/t7-,8?,9+,10?,11+,12?,13?,14+,15?,16?,17-,18+,19-,20+/m0/s1
InChIKeyJFORVBKWNCQSHG-VXRQDWAJSA-N
XLogP-4.90
TPSA239.80 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 5-4.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-tert-butyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170688493
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10700661
5-amino-6-[5-amino-6-[5-amino-6-[6-[6-[6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 155886453
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849247
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91856693
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125039780
(2S,5R)-2-[(3S,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70927564
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125039783
5-amino-2-(aminomethyl)-6-[2,4-diamino-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 3040441
(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methoxyoxan-4-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 11656005
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91407540
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 90724646

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164812146) is (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CN)C(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)C2N)C1O.
What is the InChIKey of (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JFORVBKWNCQSHG-VXRQDWAJSA-N. The full InChI is InChI=1S/C21H40N2O12/c1-21(2,3)18-15(30)17(9(6-25)31-18)34-19-10(23)12(27)16(7(4-22)32-19)35-20-14(29)13(28)11(26)8(5-24)33-20/h7-20,24-30H,4-6,22-23H2,1-3H3/t7-,8?,9+,10?,11+,12?,13?,14+,15?,16?,17-,18+,19-,20+/m0/s1.
What are the key properties of (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 512.55 g/mol, XLogP of -4.90, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-[(2S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-tert-butyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164812146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).