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Basic Information
CAS No.: 10023-48-0
Name: 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
Article Data: 8
Molecular Structure:
Molecular Structure of 10023-48-0 (3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium)
Formula: C12H18N4O4PS
Molecular Weight: 345.339
Synonyms: THIAMINE PHOSPHORIC ACID ESTER;
Density: 1.61 at 20℃
PSA: 160.49000
LogP: 1.30590
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  • Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-

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Specification

The 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium, with the CAS registry number 10023-48-0, is also known as Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-. This chemical's molecular formula is C12H18N4O4PS and molecular weight is 345.33. What's more, its systematic name is 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium.

Physical properties of 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium are: (1)ACD/LogP: -6.344; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.85; (4)ACD/LogD (pH 7.4): -6.51; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 160.49 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
(2)Std. InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
(3)Std. InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O