(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol

C18H32N2O7 — CID 20684292

IUPAC(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol
SMILESCCO[C@@H](CO)[C@@H](O)[C@@H](OCC)c1cnc(C[C@H](O)[C@H](CO)OCC)cn1
InChIInChI=1S/C18H32N2O7/c1-4-25-15(10-21)14(23)7-12-8-20-13(9-19-12)18(27-6-3)17(24)16(11-22)26-5-2/h8-9,14-18,21-24H,4-7,10-11H2,1-3H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyBJSPGRLALVKDAG-TXTZMMAHSA-N
MW388.46 g/mol
LogP-0.39
Rot. Bonds14

About (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol

(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol (PubChem CID 20684292) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol
PubChem CID20684292
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol
SMILESCCO[C@@H](CO)[C@@H](O)[C@@H](OCC)c1cnc(C[C@H](O)[C@H](CO)OCC)cn1
InChIInChI=1S/C18H32N2O7/c1-4-25-15(10-21)14(23)7-12-8-20-13(9-19-12)18(27-6-3)17(24)16(11-22)26-5-2/h8-9,14-18,21-24H,4-7,10-11H2,1-3H3/t14-,15-,16-,17+,18-/m0/s1
InChIKeyBJSPGRLALVKDAG-TXTZMMAHSA-N
XLogP-0.39
TPSA134.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol?
The IUPAC name of (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol (CID 20684292) is (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol.
What is the SMILES notation for (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol?
The canonical SMILES for (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol is CCO[C@@H](CO)[C@@H](O)[C@@H](OCC)c1cnc(C[C@H](O)[C@H](CO)OCC)cn1.
What is the InChIKey of (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol?
The InChIKey is BJSPGRLALVKDAG-TXTZMMAHSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-4-25-15(10-21)14(23)7-12-8-20-13(9-19-12)18(27-6-3)17(24)16(11-22)26-5-2/h8-9,14-18,21-24H,4-7,10-11H2,1-3H3/t14-,15-,16-,17+,18-/m0/s1.
What are the key properties of (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol?
(2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol has a molecular weight of 388.46 g/mol, XLogP of -0.39, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2,4-diethoxy-4-[5-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]pyrazin-2-yl]butane-1,3-diol is sourced from PubChem (CID 20684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).