sulbutiamine (Q2581447)

Cc1nc(c(cn1)CN(/C(=C(/SS/C(=C(/N(C=O)Cc2c(nc(nc2)C)N)C)/CCOC(=O)C(C)C)CCOC(=O)C(C)C)/C)C=O)N

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isomeric SMILES

CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(\C)N(CC2=C(N)N=C(C)N=C2)C=O

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InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+

14 February 2018

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Sulbutiamine

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Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

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14 February 2018

ChEBI release 2020-09-01

CAS Registry Number

3286-46-2

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14 February 2018

1 reference

English Wikipedia

PubChem CID

71124

1 reference

English Wikipedia

3002120

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ChEBI ID

31290

mapping relation type

exact match

2 references

ChEBI release 2019-10-02

International Chemical Identifier

InChI

InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+

1 reference

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DSSTOX compound identifier

DTXCID3026641

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EC number

221-937-3

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ECHA Substance Infocard ID

UNII

42NCM1BW43

retrieved

14 February 2018

100.019.944

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.019.944

retrieved

27 December 2018

title

Sulbutiamine (English)

quotation

CAS no.: 3286-46-2 (English)

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1 reference

14 February 2018

1 reference

UNII

42NCM1BW43

2 references

UNII

42NCM1BW43

retrieved

14 February 2018

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1 reference