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3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium structure

CAS No:
10023-48-0
Formula:
C12H18N4O4PS
Chemical Name:
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
Synonyms:
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-;3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium;118250-45-6

Description

Solid

Thiamine(1+) monophosphate is a thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, an Arabidopsis thaliana metabolite and a mammalian metabolite. It is a vitamin B1 and a thiamine phosphate. It is a conjugate acid of a thiamine(1+) monophosphate(1-).|Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate.

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium Basic Attributes

Molecular Weight：

345.334481

Exact Mass：

345.079

EC Number：

600-039-9

DSSTox ID：

DTXSID6048389

Characteristics

PSA：

151

XLogP3：

-0.1

Appearance：

Solid

Collision Cross Section：

169.7 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|172.53 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|171 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|176.9 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|174.3 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|180.2 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

Safety Information

Precautionary statement(s)：

P261, P272, P280, P302+P352, P321, P333+P313, P363, P501

Hazard Statements：

H317

GHS Classification：

|Warning|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH：

A group of water-soluble vitamins, some of which are COENZYMES. (See all compounds classified as Vitamin B Complex.)

MeSH Entry Terms：

Monophosphate, Thiamine

Computed Properties

Molecular Weight:345.34
XLogP3:-0.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:6
Exact Mass:345.07863824
Monoisotopic Mass:345.07863824
Topological Polar Surface Area:151
Heavy Atom Count:22
Formal Charge:1
Complexity:413
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

SDS

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