(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol

C22H42N4O9 — CID 157159461

IUPAC(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol
SMILESCNC1C(O[C@H]2OC(C)[C@@H](N)CC2O)O[C@H]2CC(C)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
InChIInChI=1S/C22H42N4O9/c1-7-4-13-19(34-20(7)33-18-11(25)5-10(24)15(28)17(18)30)16(29)14(26-3)22(32-13)35-21-12(27)6-9(23)8(2)31-21/h7-22,26-30H,4-6,23-25H2,1-3H3/t7?,8?,9-,10+,11?,12?,13-,14?,15?,16?,17+,18+,19?,20-,21+,22?/m0/s1
InChIKeyNKCULHXTYAKBNM-PDPADQDKSA-N
MW506.60 g/mol
LogP-3.58
Rot. Bonds5

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

(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol (PubChem CID 157159461) has the molecular formula C22H42N4O9 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol.

Molecular Properties

Compound Name(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol
PubChem CID157159461
Molecular FormulaC22H42N4O9
Molecular Weight506.60 g/mol
Exact Mass506.30
IUPAC Name(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol
SMILESCNC1C(O[C@H]2OC(C)[C@@H](N)CC2O)O[C@H]2CC(C)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
InChIInChI=1S/C22H42N4O9/c1-7-4-13-19(34-20(7)33-18-11(25)5-10(24)15(28)17(18)30)16(29)14(26-3)22(32-13)35-21-12(27)6-9(23)8(2)31-21/h7-22,26-30H,4-6,23-25H2,1-3H3/t7?,8?,9-,10+,11?,12?,13-,14?,15?,16?,17+,18+,19?,20-,21+,22?/m0/s1
InChIKeyNKCULHXTYAKBNM-PDPADQDKSA-N
XLogP-3.58
TPSA217.16 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol with MolForge

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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,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
(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
2-[(3S,6R)-6-[[(6S,8aS)-7-amino-6-[(1S,4R)-2,4-diamino-5-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-methyloxan-3-yl]guanidine
CID 159232344
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol?
The IUPAC name of (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol (CID 157159461) is (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol.
What is the SMILES notation for (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol?
The canonical SMILES for (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol is CNC1C(O[C@H]2OC(C)[C@@H](N)CC2O)O[C@H]2CC(C)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.
What is the InChIKey of (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol?
The InChIKey is NKCULHXTYAKBNM-PDPADQDKSA-N. The full InChI is InChI=1S/C22H42N4O9/c1-7-4-13-19(34-20(7)33-18-11(25)5-10(24)15(28)17(18)30)16(29)14(26-3)22(32-13)35-21-12(27)6-9(23)8(2)31-21/h7-22,26-30H,4-6,23-25H2,1-3H3/t7?,8?,9-,10+,11?,12?,13-,14?,15?,16?,17+,18+,19?,20-,21+,22?/m0/s1.
What are the key properties of (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol?
(2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol has a molecular weight of 506.60 g/mol, XLogP of -3.58, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-[[(6S,8aS)-2-[(2R,5S)-5-amino-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-7-methyl-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]oxy]-4,6-diaminocyclohexane-1,2-diol is sourced from PubChem (CID 157159461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).