(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol

C12H18N2O5 — CID 163193599

IUPAC(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)Cc1cnc(/C=C/[C@H](O)CO)cn1
InChIInChI=1S/C12H18N2O5/c15-6-10(17)2-1-8-4-14-9(5-13-8)3-11(18)12(19)7-16/h1-2,4-5,10-12,15-19H,3,6-7H2/b2-1+/t10-,11-,12+/m0/s1
InChIKeyLCNILQGFPBQDOM-HMDMSCNWSA-N
MW270.29 g/mol
LogP-1.90
Rot. Bonds7

About (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol

(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol (PubChem CID 163193599) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol
PubChem CID163193599
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol
SMILESOC[C@@H](O)[C@@H](O)Cc1cnc(/C=C/[C@H](O)CO)cn1
InChIInChI=1S/C12H18N2O5/c15-6-10(17)2-1-8-4-14-9(5-13-8)3-11(18)12(19)7-16/h1-2,4-5,10-12,15-19H,3,6-7H2/b2-1+/t10-,11-,12+/m0/s1
InChIKeyLCNILQGFPBQDOM-HMDMSCNWSA-N
XLogP-1.90
TPSA126.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 15858402
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CID 15858403
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CID 22624074
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CID 171975348
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CID 10176941
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CID 12043454
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CID 12285899
CID 12285899

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol?
The IUPAC name of (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol (CID 163193599) is (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol.
What is the SMILES notation for (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol?
The canonical SMILES for (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol is OC[C@@H](O)[C@@H](O)Cc1cnc(/C=C/[C@H](O)CO)cn1.
What is the InChIKey of (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol?
The InChIKey is LCNILQGFPBQDOM-HMDMSCNWSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-6-10(17)2-1-8-4-14-9(5-13-8)3-11(18)12(19)7-16/h1-2,4-5,10-12,15-19H,3,6-7H2/b2-1+/t10-,11-,12+/m0/s1.
What are the key properties of (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol?
(2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol has a molecular weight of 270.29 g/mol, XLogP of -1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[5-[(E,3S)-3,4-dihydroxybut-1-enyl]pyrazin-2-yl]butane-1,2,3-triol is sourced from PubChem (CID 163193599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).