(Q27148104)

S-Adenosyl-3-thiopropylamine (English)

19 October 2016

chemical formula

C₁₃H₂₀N₆O₃S

1 reference

S-Adenosyl-3-thiopropylamine (English)

19 October 2016

canonical SMILES

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCCN)O)O

1 reference

S-Adenosyl-3-thiopropylamine (English)

19 October 2016

isomeric SMILES

C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O

1 reference

S-Adenosyl-3-thiopropylamine (English)

InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

S-Adenosyl-3-thiopropylamine (English)

19 October 2016

2 references

S-Adenosyl-3-thiopropylamine (English)

19 October 2016

stated in

ChEBI release 2020-09-01

2 references

S-adenosyl-3-thiopropylamine (English)

19 October 2016

https://commonchemistry.cas.org/detail?cas_rn=53186-57-5

10 April 2021

1 reference

5'-S-(3-Aminopropyl)-5'-thioadenosine (English)

19 October 2016

2 references

S-Adenosyl-3-thiopropylamine (English)

matched by identifier from

19 October 2016

Reaxys registry number

577457

1 reference

S-adenosyl-3-thiopropylamine (English)

19 October 2016

ChEBI ID

79030

mapping relation type

2 references

S-adenosyl-3-thiopropylamine (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

CHEMBL538693 (English)

19 October 2016

1 reference

2 references

matched by identifier from

DSSTOX compound identifier

DTXCID50123738

0 references

EC number

632-580-1

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.160.728

27 December 2018

ECHA Substance Infocard ID

(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-aminopropyl)sulfanyl]methyl}oxolane-3,4-diol (English)

quotation

CAS no.: 53186-57-5 (English)

100.160.728

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.160.728

27 December 2018

(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-aminopropyl)sulfanyl]methyl}oxolane-3,4-diol (English)

quotation

CAS no.: 53186-57-5 (English)

0 references

1 reference

3RW9 (English)