(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

C20H24N2O10 — CID 144652916

IUPAC(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
SMILESOC[C@H]1O[C@H](C#Cc2cnc(C#C[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)cn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24N2O10/c23-7-13-17(27)19(29)15(25)11(31-13)3-1-9-5-22-10(6-21-9)2-4-12-16(26)20(30)18(28)14(8-24)32-12/h5-6,11-20,23-30H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20?/m1/s1
InChIKeyBHYBIMYRLNCSFD-JQCWUXFYSA-N
MW452.42 g/mol
LogP-5.14
Rot. Bonds2

About (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

(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 (PubChem CID 144652916) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144652916
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name(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
SMILESOC[C@H]1O[C@H](C#Cc2cnc(C#C[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)cn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24N2O10/c23-7-13-17(27)19(29)15(25)11(31-13)3-1-9-5-22-10(6-21-9)2-4-12-16(26)20(30)18(28)14(8-24)32-12/h5-6,11-20,23-30H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20?/m1/s1
InChIKeyBHYBIMYRLNCSFD-JQCWUXFYSA-N
XLogP-5.14
TPSA206.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.42
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-(hydroxymethyl)-6-[2-[5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol
CID 123480861
2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123214543
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol
CID 144652763
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941
(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-[2-[4-[2-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 144652743
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 76684246
2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
CID 123297562
2-(hydroxymethyl)-6-[2-[9-hydroxy-9-methyl-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxane-3,4,5-triol
CID 123230484
(5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134570435
2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123724810
(2R,3R,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@H](C#Cc2cnc(C#C[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)cn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BHYBIMYRLNCSFD-JQCWUXFYSA-N. The full InChI is InChI=1S/C20H24N2O10/c23-7-13-17(27)19(29)15(25)11(31-13)3-1-9-5-22-10(6-21-9)2-4-12-16(26)20(30)18(28)14(8-24)32-12/h5-6,11-20,23-30H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.42 g/mol, XLogP of -5.14, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144652916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).