(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

C12H20N2O6 — CID 20684252

IUPAC(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)CCc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C12H20N2O6/c15-5-8(17)2-1-7-3-14-9(4-13-7)11(19)12(20)10(18)6-16/h3-4,8,10-12,15-20H,1-2,5-6H2/t8-,10+,11+,12+/m0/s1
InChIKeyIEFHMWITWCMRIK-JTLRNRKASA-N
MW288.30 g/mol
LogP-2.49
Rot. Bonds8

About (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (PubChem CID 20684252) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID20684252
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)CCc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C12H20N2O6/c15-5-8(17)2-1-7-3-14-9(4-13-7)11(19)12(20)10(18)6-16/h3-4,8,10-12,15-20H,1-2,5-6H2/t8-,10+,11+,12+/m0/s1
InChIKeyIEFHMWITWCMRIK-JTLRNRKASA-N
XLogP-2.49
TPSA147.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.30
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (CID 20684252) is (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is OC[C@@H](O)CCc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1.
What is the InChIKey of (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is IEFHMWITWCMRIK-JTLRNRKASA-N. The full InChI is InChI=1S/C12H20N2O6/c15-5-8(17)2-1-7-3-14-9(4-13-7)11(19)12(20)10(18)6-16/h3-4,8,10-12,15-20H,1-2,5-6H2/t8-,10+,11+,12+/m0/s1.
What are the key properties of (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 288.30 g/mol, XLogP of -2.49, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 20684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).