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

C18H22N5O6PS — CID 28372

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=C([O-])c1cccnc1
InChIInChI=1S/C12H17N4O4PS.C6H5NO2/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1-4H,(H,8,9)
InChIKeyRRGROXFLJUPTMK-UHFFFAOYSA-N
MW467.44 g/mol
LogP0.17
Rot. Bonds7

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate (PubChem CID 28372) has the molecular formula C18H22N5O6PS and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate
PubChem CID28372
Molecular FormulaC18H22N5O6PS
Molecular Weight467.44 g/mol
Exact Mass467.10
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=C([O-])c1cccnc1
InChIInChI=1S/C12H17N4O4PS.C6H5NO2/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1-4H,(H,8,9)
InChIKeyRRGROXFLJUPTMK-UHFFFAOYSA-N
XLogP0.17
TPSA175.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]ethyl dihydrogen phosphate;pyridine-3-carboxylate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate (CID 28372) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate is Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=C([O-])c1cccnc1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate?
The InChIKey is RRGROXFLJUPTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O4PS.C6H5NO2/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;8-6(9)5-2-1-3-7-4-5/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1-4H,(H,8,9).
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]ethyl dihydrogen phosphate;pyridine-3-carboxylate is sourced from PubChem (CID 28372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).