2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid

C14H22N2O9 — CID 20684182

IUPAC2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]([C@H](O)CO)[C@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C14H22N2O9/c17-4-10(20)9(19)1-7-2-16-8(3-15-7)13(24)14(11(21)5-18)25-6-12(22)23/h2-3,9-11,13-14,17-21,24H,1,4-6H2,(H,22,23)/t9-,10+,11+,13+,14+/m0/s1
InChIKeyNLSXXQAHAXQZOH-GGRQXOBESA-N
MW362.34 g/mol
LogP-3.41
Rot. Bonds11

About 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid

2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid (PubChem CID 20684182) has the molecular formula C14H22N2O9 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid
PubChem CID20684182
Molecular FormulaC14H22N2O9
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]([C@H](O)CO)[C@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1
InChIInChI=1S/C14H22N2O9/c17-4-10(20)9(19)1-7-2-16-8(3-15-7)13(24)14(11(21)5-18)25-6-12(22)23/h2-3,9-11,13-14,17-21,24H,1,4-6H2,(H,22,23)/t9-,10+,11+,13+,14+/m0/s1
InChIKeyNLSXXQAHAXQZOH-GGRQXOBESA-N
XLogP-3.41
TPSA193.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 5-3.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid?
The IUPAC name of 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) is 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid is O=C(O)CO[C@H]([C@H](O)CO)[C@H](O)c1cnc(C[C@H](O)[C@H](O)CO)cn1.
What is the InChIKey of 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid?
The InChIKey is NLSXXQAHAXQZOH-GGRQXOBESA-N. The full InChI is InChI=1S/C14H22N2O9/c17-4-10(20)9(19)1-7-2-16-8(3-15-7)13(24)14(11(21)5-18)25-6-12(22)23/h2-3,9-11,13-14,17-21,24H,1,4-6H2,(H,22,23)/t9-,10+,11+,13+,14+/m0/s1.
What are the key properties of 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid?
2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid has a molecular weight of 362.34 g/mol, XLogP of -3.41, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-1,3,4-trihydroxy-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butan-2-yl]oxyacetic acid is sourced from PubChem (CID 20684182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).