(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate

C6H7N3O3S — CID 57286020

IUPAC(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate
SMILESCSc1ncc(N)c(OC(=O)O)n1
InChIInChI=1S/C6H7N3O3S/c1-13-5-8-2-3(7)4(9-5)12-6(10)11/h2H,7H2,1H3,(H,10,11)
InChIKeyKXMWOTLQTSWDOM-UHFFFAOYSA-N
MW201.21 g/mol
LogP0.84
Rot. Bonds2

About (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate

(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate (PubChem CID 57286020) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate
PubChem CID57286020
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Name(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate
SMILESCSc1ncc(N)c(OC(=O)O)n1
InChIInChI=1S/C6H7N3O3S/c1-13-5-8-2-3(7)4(9-5)12-6(10)11/h2H,7H2,1H3,(H,10,11)
InChIKeyKXMWOTLQTSWDOM-UHFFFAOYSA-N
XLogP0.84
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate?
The IUPAC name of (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate (CID 57286020) is (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate.
What is the SMILES notation for (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate?
The canonical SMILES for (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate is CSc1ncc(N)c(OC(=O)O)n1.
What is the InChIKey of (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate?
The InChIKey is KXMWOTLQTSWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c1-13-5-8-2-3(7)4(9-5)12-6(10)11/h2H,7H2,1H3,(H,10,11).
What are the key properties of (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate?
(5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate has a molecular weight of 201.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylsulfanylpyrimidin-4-yl) hydrogen carbonate is sourced from PubChem (CID 57286020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).