(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol

C16H24N2O8 — CID 11836445

IUPAC(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](Nc2ccc(N[C@H]3O[C@H](CO)C(O)C3O)cc2)C(O)C1O
InChIInChI=1S/C16H24N2O8/c19-5-9-11(21)13(23)15(25-9)17-7-1-2-8(4-3-7)18-16-14(24)12(22)10(6-20)26-16/h1-4,9-24H,5-6H2/t9-,10+,11?,12?,13?,14?,15+,16-
InChIKeyCBTSMAJZWGWHHJ-BEJZVWOSSA-N
MW372.37 g/mol
LogP-2.61
Rot. Bonds6

About (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11836445) has the molecular formula C16H24N2O8 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11836445
Molecular FormulaC16H24N2O8
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](Nc2ccc(N[C@H]3O[C@H](CO)C(O)C3O)cc2)C(O)C1O
InChIInChI=1S/C16H24N2O8/c19-5-9-11(21)13(23)15(25-9)17-7-1-2-8(4-3-7)18-16-14(24)12(22)10(6-20)26-16/h1-4,9-24H,5-6H2/t9-,10+,11?,12?,13?,14?,15+,16-
InChIKeyCBTSMAJZWGWHHJ-BEJZVWOSSA-N
XLogP-2.61
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 5-2.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
(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
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11836445) is (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@@H]1O[C@@H](Nc2ccc(N[C@H]3O[C@H](CO)C(O)C3O)cc2)C(O)C1O.
What is the InChIKey of (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CBTSMAJZWGWHHJ-BEJZVWOSSA-N. The full InChI is InChI=1S/C16H24N2O8/c19-5-9-11(21)13(23)15(25-9)17-7-1-2-8(4-3-7)18-16-14(24)12(22)10(6-20)26-16/h1-4,9-24H,5-6H2/t9-,10+,11?,12?,13?,14?,15+,16-.
What are the key properties of (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 372.37 g/mol, XLogP of -2.61, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).