(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H32N2O10 — CID 51443483

IUPAC(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C20H32N2O10/c1-7-3-9(21-19-17(29)15(27)13(25)11(5-23)31-19)10(4-8(7)2)22-20-18(30)16(28)14(26)12(6-24)32-20/h3-4,11-30H,5-6H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyRXENGDXYNHUWJN-BFSRYIQZSA-N
MW460.48 g/mol
LogP-3.27
Rot. Bonds6

About (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 51443483) has the molecular formula C20H32N2O10 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID51443483
Molecular FormulaC20H32N2O10
Molecular Weight460.48 g/mol
Exact Mass460.21
IUPAC Name(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C
InChIInChI=1S/C20H32N2O10/c1-7-3-9(21-19-17(29)15(27)13(25)11(5-23)31-19)10(4-8(7)2)22-20-18(30)16(28)14(26)12(6-24)32-20/h3-4,11-30H,5-6H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19-,20-/m0/s1
InChIKeyRXENGDXYNHUWJN-BFSRYIQZSA-N
XLogP-3.27
TPSA204.36 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.48
LogP ≤ 5-3.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 131883580
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[2-[[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]amino]-4,5-dimethylanilino]oxolane-3,4-diol
CID 51443485
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 51443483) is (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RXENGDXYNHUWJN-BFSRYIQZSA-N. The full InChI is InChI=1S/C20H32N2O10/c1-7-3-9(21-19-17(29)15(27)13(25)11(5-23)31-19)10(4-8(7)2)22-20-18(30)16(28)14(26)12(6-24)32-20/h3-4,11-30H,5-6H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18+,19-,20-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 460.48 g/mol, XLogP of -3.27, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51443483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).