3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate

C7H10N4O2S — CID 4294710

IUPAC3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
SMILESNc1cc(N)[nH+]c(SCCC(=O)[O-])n1
InChIInChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11)
InChIKeySNSWUZLQZIBOIP-UHFFFAOYSA-N
MW214.25 g/mol
LogP-1.71
Rot. Bonds4

About 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate

3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate (PubChem CID 4294710) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
PubChem CID4294710
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
SMILESNc1cc(N)[nH+]c(SCCC(=O)[O-])n1
InChIInChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11)
InChIKeySNSWUZLQZIBOIP-UHFFFAOYSA-N
XLogP-1.71
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate?
The IUPAC name of 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate (CID 4294710) is 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate?
The canonical SMILES for 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate is Nc1cc(N)[nH+]c(SCCC(=O)[O-])n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate?
The InChIKey is SNSWUZLQZIBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11).
What are the key properties of 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate?
3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate has a molecular weight of 214.25 g/mol, XLogP of -1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate is sourced from PubChem (CID 4294710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).