(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol

C19H30N2O8 — CID 162885608

IUPAC(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
SMILESCc1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChIKeyATFIGSXEZRBADH-DUXKVDFASA-N
MW414.46 g/mol
LogP-1.53
Rot. Bonds4

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

(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol (PubChem CID 162885608) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
PubChem CID162885608
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
SMILESCc1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChIKeyATFIGSXEZRBADH-DUXKVDFASA-N
XLogP-1.53
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 5-1.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

(2R,3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-methyloxane-3,4,5-triol
CID 7300080
(2S,3R,4S,5R,6S)-2-(4-bromoanilino)-6-methyloxane-3,4,5-triol
CID 124775338
1-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 98191056
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
1-[4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]phenyl]ethanone
CID 7098130
4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7069213
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7441601
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
(2R,3R,4S,5S,6R)-2-methyl-6-[4-methyl-2-[(4-methylphenyl)diazenyl]anilino]oxane-3,4,5-triol
CID 124766881
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-2-[(4-methylphenyl)diazenyl]anilino]oxane-3,4,5-triol
CID 7433778
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol (CID 162885608) is (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol is Cc1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
The InChIKey is ATFIGSXEZRBADH-DUXKVDFASA-N. The full InChI is InChI=1S/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol?
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol has a molecular weight of 414.46 g/mol, XLogP of -1.53, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol is sourced from PubChem (CID 162885608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).