Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)
CAS Registry Number®
30632-11-2
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CAS Name
Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)Molecular Formula
C22H31N9O13P3S.ClCite this Page
Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=30632-11-2 (retrieved ) (CAS RN: 30632-11-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C22H30N9O13P3S.ClH/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31;/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39);1H/t14-,17-,18-,22-;/m1./s1
InChIKey
InChIKey=KGIJTFBAMIASMT-IDNYBEDLSA-N
SMILES
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OP(OCCC4=C(C)[N+](CC=5C(N)=NC(C)=NC5)=CS4)(=O)O)(=O)O)(=O)O)[C@H]1O.[Cl-]
Canonical SMILES
[Cl-].O=P(O)(OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C)OP(=O)(O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O
Other Names for this Substance
- Adenosine 5′-(tetrahydrogen triphosphate), P′′-[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methylthiazolium-5-yl]ethyl] ester, chloride (1:1)
- Thiamine, monoester with adenosine 5′-(tetrahydrogen triphosphate)
