2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol

C24H35F3N4O11 — CID 70170406

IUPAC2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol
SMILESOCC(O)C(O)Cc1cncc(C(F)C(O)C(O)C(O)C(O)C(O)C(F)C(O)c2cncc(CC(F)C(O)CO)n2)n1
InChIInChI=1S/C24H35F3N4O11/c25-11(15(35)7-32)1-9-3-29-6-13(31-9)19(37)18(27)21(39)23(41)24(42)22(40)20(38)17(26)12-5-28-4-10(30-12)2-14(34)16(36)8-33/h3-6,11,14-24,32-42H,1-2,7-8H2
InChIKeyGJEVJRWSGGVIJS-UHFFFAOYSA-N
MW612.56 g/mol
LogP-4.36
Rot. Bonds17

About 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol

2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol (PubChem CID 70170406) has the molecular formula C24H35F3N4O11 and a molecular weight of 612.56 g/mol. Its IUPAC name is 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol.

Molecular Properties

Compound Name2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol
PubChem CID70170406
Molecular FormulaC24H35F3N4O11
Molecular Weight612.56 g/mol
Exact Mass612.23
IUPAC Name2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol
SMILESOCC(O)C(O)Cc1cncc(C(F)C(O)C(O)C(O)C(O)C(O)C(F)C(O)c2cncc(CC(F)C(O)CO)n2)n1
InChIInChI=1S/C24H35F3N4O11/c25-11(15(35)7-32)1-9-3-29-6-13(31-9)19(37)18(27)21(39)23(41)24(42)22(40)20(38)17(26)12-5-28-4-10(30-12)2-14(34)16(36)8-33/h3-6,11,14-24,32-42H,1-2,7-8H2
InChIKeyGJEVJRWSGGVIJS-UHFFFAOYSA-N
XLogP-4.36
TPSA274.09 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 5-4.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol?
The IUPAC name of 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol (CID 70170406) is 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol.
What is the SMILES notation for 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol?
The canonical SMILES for 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol is OCC(O)C(O)Cc1cncc(C(F)C(O)C(O)C(O)C(O)C(O)C(F)C(O)c2cncc(CC(F)C(O)CO)n2)n1.
What is the InChIKey of 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol?
The InChIKey is GJEVJRWSGGVIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O11/c25-11(15(35)7-32)1-9-3-29-6-13(31-9)19(37)18(27)21(39)23(41)24(42)22(40)20(38)17(26)12-5-28-4-10(30-12)2-14(34)16(36)8-33/h3-6,11,14-24,32-42H,1-2,7-8H2.
What are the key properties of 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol?
2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol has a molecular weight of 612.56 g/mol, XLogP of -4.36, 17 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-difluoro-1-[6-(2-fluoro-3,4-dihydroxybutyl)pyrazin-2-yl]-8-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]octane-1,3,4,5,6,7-hexol is sourced from PubChem (CID 70170406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).