(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

C12H20N2O7 — CID 162990888

IUPAC(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cncc(C[C@@H](O)[C@@H](O)CO)n1
InChIInChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10-,11-,12-/m1/s1
InChIKeyMBHUNOHYVYVNIP-IYKVGLELSA-N
MW304.30 g/mol
LogP-3.52
Rot. Bonds8

About (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (PubChem CID 162990888) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID162990888
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cncc(C[C@@H](O)[C@@H](O)CO)n1
InChIInChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10-,11-,12-/m1/s1
InChIKeyMBHUNOHYVYVNIP-IYKVGLELSA-N
XLogP-3.52
TPSA167.39 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol with MolForge

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Related Compounds

Deoxyfuctosazine
CID 321247
Fructosazine
CID 493590
1-[5-(1,2,3,4-Tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
1-[6-(2,3,4-Trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 12285901
Deoxyfructosazine
CID 73452
1,2,3,4-Butanetetrol, 1-(5-methylpyrazinyl)-, (1R-(1R*,2S*,3R*))-
CID 202871
1,2,3,4-Butanetetrol, 1-(6-methylpyrazinyl)-, (1R-(1R*,2S*,3R*))-
CID 202926
Tagatosazine
CID 166770
1-[5-(2,3,4-Trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
CID 18368421
1-[5-(1,1,2,2-Tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
CID 21255069
2,5-Bis-(tetrahydroxybutyl)-pyrazine
CID 87151883
1-(Pyrazin-2-yl)ethane-1,2-diol
CID 14362260

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (CID 162990888) is (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1cncc(C[C@@H](O)[C@@H](O)CO)n1.
What is the InChIKey of (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is MBHUNOHYVYVNIP-IYKVGLELSA-N. The full InChI is InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 304.30 g/mol, XLogP of -3.52, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 162990888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).