(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one

C12H18N2O7 — CID 11077495

IUPAC(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
SMILESO=C(Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1)[C@@H](O)CO
InChIInChI=1S/C12H18N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,9-12,15-16,18-21H,1,4-5H2/t9-,10+,11+,12+/m0/s1
InChIKeyZCSZIQBBMHIECR-IRCOFANPSA-N
MW302.28 g/mol
LogP-3.31
Rot. Bonds8

About (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one

(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one (PubChem CID 11077495) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
PubChem CID11077495
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
SMILESO=C(Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1)[C@@H](O)CO
InChIInChI=1S/C12H18N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,9-12,15-16,18-21H,1,4-5H2/t9-,10+,11+,12+/m0/s1
InChIKeyZCSZIQBBMHIECR-IRCOFANPSA-N
XLogP-3.31
TPSA164.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 20684252
(1S,2S,3S,4R)-1-[5-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pyrazin-2-yl]pentane-1,2,3,4,5-pentol
CID 67556506
(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 18712850
2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid
CID 20684182
1-(6-ethylpyrazin-2-yl)butane-1,2,3,4-tetrol
CID 102002761
(1R)-1-[5-(2-hydroxyethyl)pyrazin-2-yl]ethane-1,2-diol
CID 57346401
(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol
CID 20684292
1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
CID 15469037
1-[5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10633205
1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10751916
3-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-2,2-dimethylpropanamide
CID 67036605

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one?
The IUPAC name of (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one (CID 11077495) is (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one.
What is the SMILES notation for (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one?
The canonical SMILES for (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one is O=C(Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1)[C@@H](O)CO.
What is the InChIKey of (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one?
The InChIKey is ZCSZIQBBMHIECR-IRCOFANPSA-N. The full InChI is InChI=1S/C12H18N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,9-12,15-16,18-21H,1,4-5H2/t9-,10+,11+,12+/m0/s1.
What are the key properties of (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one?
(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one has a molecular weight of 302.28 g/mol, XLogP of -3.31, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one is sourced from PubChem (CID 11077495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).