2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride

C12H21Cl2N4O5PS — CID 21116077

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=P(O)(O)O.[Cl-]
InChIInChI=1S/C12H17N4OS.2ClH.H3O4P/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;1-5(2,3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;(H3,1,2,3,4)/q+1;;;/p-1
InChIKeyMZNQVFULLGBPJJ-UHFFFAOYSA-M
MW435.27 g/mol
LogP-2.90
Rot. Bonds4

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride (PubChem CID 21116077) has the molecular formula C12H21Cl2N4O5PS and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
PubChem CID21116077
Molecular FormulaC12H21Cl2N4O5PS
Molecular Weight435.27 g/mol
Exact Mass434.03
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=P(O)(O)O.[Cl-]
InChIInChI=1S/C12H17N4OS.2ClH.H3O4P/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;1-5(2,3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;(H3,1,2,3,4)/q+1;;;/p-1
InChIKeyMZNQVFULLGBPJJ-UHFFFAOYSA-M
XLogP-2.90
TPSA153.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Thiamine
CID 1130
Thiamine Hydrochloride
CID 6202
Thiamine diphosphate
CID 1132
Cocarboxylase (INN:DCF:JAN)
CID 9068
Thiamine Nitrate
CID 10762
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
CID 1131
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
CID 6042
Thiamin pyrophosphate
CID 644169
Thiamine Monophosphate
CID 3382778
Thiamine Pyrophosphate
CID 5431
Thiamin diphosphate
CID 15938963
Thiamine phosphate
CID 15942892

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride (CID 21116077) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.O=P(O)(O)O.[Cl-].
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride?
The InChIKey is MZNQVFULLGBPJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.2ClH.H3O4P/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;1-5(2,3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;(H3,1,2,3,4)/q+1;;;/p-1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride has a molecular weight of 435.27 g/mol, XLogP of -2.90, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride is sourced from PubChem (CID 21116077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).