(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide

C25H39IO15 — CID 161280575

IUPAC(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
SMILESC.C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.I.OC[C@H]1O[C@H](C#CC#CC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O10.C8H12O5.CH4.HI/c17-5-9-13(21)15(23)11(19)7(25-9)3-1-2-4-8-12(20)16(24)14(22)10(6-18)26-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;;/h7-24H,5-6H2;1,4-12H,3H2;1H4;1H/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-;4-,5-,6-,7-,8-;;/m11../s1
InChIKeyMBYXOGVODFTREP-PGUAOKPESA-N
MW706.48 g/mol
LogP-6.61
Rot. Bonds3

About (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide

(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide (PubChem CID 161280575) has the molecular formula C25H39IO15 and a molecular weight of 706.48 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
PubChem CID161280575
Molecular FormulaC25H39IO15
Molecular Weight706.48 g/mol
Exact Mass706.13
IUPAC Name(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
SMILESC.C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.I.OC[C@H]1O[C@H](C#CC#CC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O10.C8H12O5.CH4.HI/c17-5-9-13(21)15(23)11(19)7(25-9)3-1-2-4-8-12(20)16(24)14(22)10(6-18)26-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;;/h7-24H,5-6H2;1,4-12H,3H2;1H4;1H/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-;4-,5-,6-,7-,8-;;/m11../s1
InChIKeyMBYXOGVODFTREP-PGUAOKPESA-N
XLogP-6.61
TPSA270.45 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 5-6.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide with MolForge

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Related Compounds

(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 131002864
6-ethynyloxane-2,3,4,5-tetrol
CID 75046996
(4S,5S)-6-ethynyloxane-2,3,4,5-tetrol
CID 130466601
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrate
CID 174454865
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[5-[2-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]pyrazin-2-yl]ethynyl]oxane-3,4,5-triol
CID 144652916
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol
CID 123707080

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide?
The IUPAC name of (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide (CID 161280575) is (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide is C.C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.I.OC[C@H]1O[C@H](C#CC#CC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide?
The InChIKey is MBYXOGVODFTREP-PGUAOKPESA-N. The full InChI is InChI=1S/C16H22O10.C8H12O5.CH4.HI/c17-5-9-13(21)15(23)11(19)7(25-9)3-1-2-4-8-12(20)16(24)14(22)10(6-18)26-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;;/h7-24H,5-6H2;1,4-12H,3H2;1H4;1H/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-;4-,5-,6-,7-,8-;;/m11../s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide?
(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide has a molecular weight of 706.48 g/mol, XLogP of -6.61, 3 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide is sourced from PubChem (CID 161280575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).