2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate

C12H19N4O5PS — CID 6453587

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=P([O-])(O)O
InChIInChI=1S/C12H17N4OS.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);(H3,1,2,3,4)/q+1;/p-1
InChIKeyUKFDLENPEYTYDQ-UHFFFAOYSA-M
MW362.35 g/mol
LogP-0.95
Rot. Bonds4

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate (PubChem CID 6453587) has the molecular formula C12H19N4O5PS and a molecular weight of 362.35 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;dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
PubChem CID6453587
Molecular FormulaC12H19N4O5PS
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=P([O-])(O)O
InChIInChI=1S/C12H17N4OS.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);(H3,1,2,3,4)/q+1;/p-1
InChIKeyUKFDLENPEYTYDQ-UHFFFAOYSA-M
XLogP-0.95
TPSA156.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;dihydrogen phosphate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate (CID 6453587) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate.
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;dihydrogen phosphate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=P([O-])(O)O.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate?
The InChIKey is UKFDLENPEYTYDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.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);(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;dihydrogen phosphate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate has a molecular weight of 362.35 g/mol, XLogP of -0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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;dihydrogen phosphate is sourced from PubChem (CID 6453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).