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

C12H20N4O8P2S — CID 3033991

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=P([O-])(O)O
InChIInChI=1S/C12H17N4O4PS.H3O4P/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5(2,3)4/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);(H3,1,2,3,4)
InChIKeyCUWOKLAYADTBBR-UHFFFAOYSA-N
MW442.33 g/mol
LogP-0.84
Rot. Bonds6

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate (PubChem CID 3033991) has the molecular formula C12H20N4O8P2S and a molecular weight of 442.33 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;dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate
PubChem CID3033991
Molecular FormulaC12H20N4O8P2S
Molecular Weight442.33 g/mol
Exact Mass442.05
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=P([O-])(O)O
InChIInChI=1S/C12H17N4O4PS.H3O4P/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5(2,3)4/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);(H3,1,2,3,4)
InChIKeyCUWOKLAYADTBBR-UHFFFAOYSA-N
XLogP-0.84
TPSA203.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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;dihydrogen phosphate?
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;dihydrogen phosphate (CID 3033991) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;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]ethyl dihydrogen phosphate;dihydrogen phosphate?
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;dihydrogen phosphate is Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)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]ethyl dihydrogen phosphate;dihydrogen phosphate?
The InChIKey is CUWOKLAYADTBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O4PS.H3O4P/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5(2,3)4/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);(H3,1,2,3,4).
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;dihydrogen phosphate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;dihydrogen phosphate has a molecular weight of 442.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 8 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;dihydrogen phosphate is sourced from PubChem (CID 3033991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).