(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H34N2O13 — CID 100978756

IUPAC(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H34N2O13/c1-28-17-13(26)12(25)10(23)7(32-17)4-30-16-8(20)15(5(19)3-29-16)33-18-14(27)11(24)9(22)6(2-21)31-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16+,17+,18+/m1/s1
InChIKeyZUINEDLSZMMYQD-JBNMGQNFSA-N
MW486.47 g/mol
LogP-6.35
Rot. Bonds7

About (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 100978756) has the molecular formula C18H34N2O13 and a molecular weight of 486.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID100978756
Molecular FormulaC18H34N2O13
Molecular Weight486.47 g/mol
Exact Mass486.21
IUPAC Name(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H34N2O13/c1-28-17-13(26)12(25)10(23)7(32-17)4-30-16-8(20)15(5(19)3-29-16)33-18-14(27)11(24)9(22)6(2-21)31-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16+,17+,18+/m1/s1
InChIKeyZUINEDLSZMMYQD-JBNMGQNFSA-N
XLogP-6.35
TPSA249.03 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.47
LogP ≤ 5-6.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100978757
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280
2-[3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-[[3,5-dihydroxy-6-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-3,4,5-triol
CID 158624032
2-[[4-[3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20756459
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101177667
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101270710

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 100978756) is (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZUINEDLSZMMYQD-JBNMGQNFSA-N. The full InChI is InChI=1S/C18H34N2O13/c1-28-17-13(26)12(25)10(23)7(32-17)4-30-16-8(20)15(5(19)3-29-16)33-18-14(27)11(24)9(22)6(2-21)31-18/h5-18,21-27H,2-4,19-20H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16+,17+,18+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.47 g/mol, XLogP of -6.35, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3,5-diamino-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 100978756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).