5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane

C17H31N3O5 — CID 177015216

IUPAC5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane
SMILESCC.COC(C)C.O=Cc1cnc(NCC2OCCC(O)C2O)cn1
InChIInChI=1S/C11H15N3O4.C4H10O.C2H6/c15-6-7-3-13-10(5-12-7)14-4-9-11(17)8(16)1-2-18-9;1-4(2)5-3;1-2/h3,5-6,8-9,11,16-17H,1-2,4H2,(H,13,14);4H,1-3H3;1-2H3
InChIKeyUUAXPNIPLXTJAB-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.28
Rot. Bonds5

About 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane

5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane (PubChem CID 177015216) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane.

Molecular Properties

Compound Name5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane
PubChem CID177015216
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane
SMILESCC.COC(C)C.O=Cc1cnc(NCC2OCCC(O)C2O)cn1
InChIInChI=1S/C11H15N3O4.C4H10O.C2H6/c15-6-7-3-13-10(5-12-7)14-4-9-11(17)8(16)1-2-18-9;1-4(2)5-3;1-2/h3,5-6,8-9,11,16-17H,1-2,4H2,(H,13,14);4H,1-3H3;1-2H3
InChIKeyUUAXPNIPLXTJAB-UHFFFAOYSA-N
XLogP1.28
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 171556708
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 176953310
2-[(3,4-Dihydroxyoxan-2-yl)methylamino]acetaldehyde;methanol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015465
Methoxymethane;2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 177015718
propan-2-yl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetate
CID 177015885
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(6-methylpyrazin-2-yl)amino]oxane-3,4-diol
CID 171557681
(2R,3R,4R,5S)-5-[(6-methylpyrazin-2-yl)amino]-2-(propan-2-yloxymethyl)oxane-3,4-diol
CID 175626449
(3R,4R,5S)-2-(hydroxymethyl)-5-[(6-methylpyrazin-2-yl)amino]oxane-3,4-diol
CID 177015692
5-(Oxan-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 64273122
6-(Oxan-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 66449698
4-{[6-(aminocarbonyl)pyrazin-2-yl]amino}-1,5-anhydro-2,4-dideoxy-3-O-(2-hydroxyethyl)-D-erythro-pentitol
CID 91793872

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane?
The IUPAC name of 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane (CID 177015216) is 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane.
What is the SMILES notation for 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane?
The canonical SMILES for 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane is CC.COC(C)C.O=Cc1cnc(NCC2OCCC(O)C2O)cn1.
What is the InChIKey of 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane?
The InChIKey is UUAXPNIPLXTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4.C4H10O.C2H6/c15-6-7-3-13-10(5-12-7)14-4-9-11(17)8(16)1-2-18-9;1-4(2)5-3;1-2/h3,5-6,8-9,11,16-17H,1-2,4H2,(H,13,14);4H,1-3H3;1-2H3.
What are the key properties of 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane?
5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane has a molecular weight of 357.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyoxan-2-yl)methylamino]pyrazine-2-carbaldehyde;ethane;2-methoxypropane is sourced from PubChem (CID 177015216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).