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

C12H23Cl2N4O6PS — CID 21116078

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.Cl.O.O.[Cl-]
InChIInChI=1S/C12H17N4O4PS.2ClH.2H2O/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);2*1H;2*1H2
InChIKeyVDXAPVCBMJGABF-UHFFFAOYSA-N
MW453.29 g/mol
LogP-3.50
Rot. Bonds6

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride (PubChem CID 21116078) has the molecular formula C12H23Cl2N4O6PS and a molecular weight of 453.29 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;chloride;dihydrate;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride
PubChem CID21116078
Molecular FormulaC12H23Cl2N4O6PS
Molecular Weight453.29 g/mol
Exact Mass452.05
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.Cl.O.O.[Cl-]
InChIInChI=1S/C12H17N4O4PS.2ClH.2H2O/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);2*1H;2*1H2
InChIKeyVDXAPVCBMJGABF-UHFFFAOYSA-N
XLogP-3.50
TPSA185.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
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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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;chloride;dihydrate;hydrochloride?
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;chloride;dihydrate;hydrochloride (CID 21116078) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;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]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride?
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;chloride;dihydrate;hydrochloride is Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.Cl.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]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride?
The InChIKey is VDXAPVCBMJGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O4PS.2ClH.2H2O/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);2*1H;2*1H2.
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;chloride;dihydrate;hydrochloride?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride has a molecular weight of 453.29 g/mol, XLogP of -3.50, 6 rotatable bonds, 3 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]ethyl dihydrogen phosphate;chloride;dihydrate;hydrochloride is sourced from PubChem (CID 21116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).