2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid

C12H19N4O6P2S+ — CID 87483975

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid
SMILESCc1ncc(C[n+]2csc(CCP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C12H18N4O6P2S/c1-8-11(3-4-23(17,18)22-24(19,20)21)25-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyOFQHXHGAUFRICA-UHFFFAOYSA-O
MW409.32 g/mol
LogP0.91
Rot. Bonds7

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid (PubChem CID 87483975) has the molecular formula C12H19N4O6P2S+ and a molecular weight of 409.32 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-phosphonooxyphosphinic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid
PubChem CID87483975
Molecular FormulaC12H19N4O6P2S+
Molecular Weight409.32 g/mol
Exact Mass409.05
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid
SMILESCc1ncc(C[n+]2csc(CCP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C12H18N4O6P2S/c1-8-11(3-4-23(17,18)22-24(19,20)21)25-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyOFQHXHGAUFRICA-UHFFFAOYSA-O
XLogP0.91
TPSA159.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 50.91
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]ethyl-phosphonooxyphosphinic acid?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid (CID 87483975) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid.
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-phosphonooxyphosphinic acid?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid is Cc1ncc(C[n+]2csc(CCP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid?
The InChIKey is OFQHXHGAUFRICA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4O6P2S/c1-8-11(3-4-23(17,18)22-24(19,20)21)25-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/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]ethyl-phosphonooxyphosphinic acid?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl-phosphonooxyphosphinic acid has a molecular weight of 409.32 g/mol, XLogP of 0.91, 7 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]ethyl-phosphonooxyphosphinic acid is sourced from PubChem (CID 87483975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).