(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

C21H41N5O10 — CID 140891120

IUPAC(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
SMILESCNC1C(O[C@H]2OC(CO)[C@@H](N)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C[C@H]3O)OC2C1O
InChIInChI=1S/C21H41N5O10/c1-26-13-15(30)18-10(32-20(13)36-21-16(31)14(29)12(25)11(5-27)33-21)4-8(24)19(35-18)34-17-7(23)2-6(22)3-9(17)28/h6-21,26-31H,2-5,22-25H2,1H3/t6-,7?,8?,9-,10+,11?,12-,13?,14+,15?,16?,17-,18?,19+,20?,21-/m1/s1
InChIKeyIJXOGZMBPRGRIJ-LHPANOGNSA-N
MW523.58 g/mol
LogP-5.92
Rot. Bonds6

About (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 140891120) has the molecular formula C21H41N5O10 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID140891120
Molecular FormulaC21H41N5O10
Molecular Weight523.58 g/mol
Exact Mass523.29
IUPAC Name(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
SMILESCNC1C(O[C@H]2OC(CO)[C@@H](N)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C[C@H]3O)OC2C1O
InChIInChI=1S/C21H41N5O10/c1-26-13-15(30)18-10(32-20(13)36-21-16(31)14(29)12(25)11(5-27)33-21)4-8(24)19(35-18)34-17-7(23)2-6(22)3-9(17)28/h6-21,26-31H,2-5,22-25H2,1H3/t6-,7?,8?,9-,10+,11?,12-,13?,14+,15?,16?,17-,18?,19+,20?,21-/m1/s1
InChIKeyIJXOGZMBPRGRIJ-LHPANOGNSA-N
XLogP-5.92
TPSA263.41 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 5-5.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol 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,3R,4S,5S,6S)-2-[[(2R,3R,4R,4aS,6S,7R,8aS)-7-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 131632422
(2R,3S,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3R,4R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 124511480
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol;sulfuric acid
CID 155802491
(2R,5S)-2-[[(6R,8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(1R,4R)-3,4,6-triamino-2-fluorocyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 154027292
N-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,4R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-3-aminopropanamide
CID 154027309
(2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(1R,2R,3R,4R)-4,6-diamino-2-(2,3-dihydroxypropoxy)-3-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 153455236
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-7-(ethylamino)-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 13320672
(2R,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-[(4-aminocyclohexyl)amino]-6-(hydroxymethyl)oxane-3,4-diol
CID 154027298
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(azetidin-3-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
CID 140891164
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
CID 140891153
2-[6-[[7-amino-6-[4-amino-2-fluoro-3-hydroxy-6-(methylamino)cyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]guanidine
CID 138726604
(2R)-N-[(3S,4S,6R)-6-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-amino-3-hydroxypropanamide
CID 140891140

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol (CID 140891120) is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is CNC1C(O[C@H]2OC(CO)[C@@H](N)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C[C@H]3O)OC2C1O.
What is the InChIKey of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is IJXOGZMBPRGRIJ-LHPANOGNSA-N. The full InChI is InChI=1S/C21H41N5O10/c1-26-13-15(30)18-10(32-20(13)36-21-16(31)14(29)12(25)11(5-27)33-21)4-8(24)19(35-18)34-17-7(23)2-6(22)3-9(17)28/h6-21,26-31H,2-5,22-25H2,1H3/t6-,7?,8?,9-,10+,11?,12-,13?,14+,15?,16?,17-,18?,19+,20?,21-/m1/s1.
What are the key properties of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol?
(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 523.58 g/mol, XLogP of -5.92, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,4R,6R)-2,4-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 140891120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).