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

C12H20N2O7 — CID 12043454

IUPAC(1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11-,12+/m0/s1
InChIKeyFBDICDJCXVZLIP-MTVMDMGHSA-N
MW304.30 g/mol
LogP-3.52
Rot. Bonds8

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

(1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (PubChem CID 12043454) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID12043454
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11-,12+/m0/s1
InChIKeyFBDICDJCXVZLIP-MTVMDMGHSA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (CID 12043454) is (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1.
What is the InChIKey of (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is FBDICDJCXVZLIP-MTVMDMGHSA-N. The full InChI is InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
(1S,2S,3R)-1-[5-[(2S,3R)-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 (1S,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 12043454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).