(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C30H36N6O21 — CID 102283845

IUPAC(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2noc(-c3cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)c3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36N6O21/c37-4-10-13(40)16(43)19(46)28(49,52-10)25-31-22(55-34-25)7-1-8(23-32-26(35-56-23)29(50)20(47)17(44)14(41)11(5-38)53-29)3-9(2-7)24-33-27(36-57-24)30(51)21(48)18(45)15(42)12(6-39)54-30/h1-3,10-21,37-51H,4-6H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,28+,29+,30+/m1/s1
InChIKeyKBISEPHKAVJRCE-QYDVQYHRSA-N
MW816.64 g/mol
LogP-8.31
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 102283845) has the molecular formula C30H36N6O21 and a molecular weight of 816.64 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID102283845
Molecular FormulaC30H36N6O21
Molecular Weight816.64 g/mol
Exact Mass816.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2noc(-c3cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)c3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36N6O21/c37-4-10-13(40)16(43)19(46)28(49,52-10)25-31-22(55-34-25)7-1-8(23-32-26(35-56-23)29(50)20(47)17(44)14(41)11(5-38)53-29)3-9(2-7)24-33-27(36-57-24)30(51)21(48)18(45)15(42)12(6-39)54-30/h1-3,10-21,37-51H,4-6H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,28+,29+,30+/m1/s1
InChIKeyKBISEPHKAVJRCE-QYDVQYHRSA-N
XLogP-8.31
TPSA447.90 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.64
LogP ≤ 5-8.31
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Analyze (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 174415814
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
CID 174914352
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-phosphanyloxane-2,3,4,5-tetrol
CID 141114206
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
CID 139902197
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol
CID 91400750
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 102283845) is (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@](O)(c2noc(-c3cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)cc(-c4nc([C@@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)no4)c3)n2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is KBISEPHKAVJRCE-QYDVQYHRSA-N. The full InChI is InChI=1S/C30H36N6O21/c37-4-10-13(40)16(43)19(46)28(49,52-10)25-31-22(55-34-25)7-1-8(23-32-26(35-56-23)29(50)20(47)17(44)14(41)11(5-38)53-29)3-9(2-7)24-33-27(36-57-24)30(51)21(48)18(45)15(42)12(6-39)54-30/h1-3,10-21,37-51H,4-6H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,28+,29+,30+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 816.64 g/mol, XLogP of -8.31, 9 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-[3,5-bis[3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 102283845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).