2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

C7H9N4O2S- — CID 5198831

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)[O-]
InChIInChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)/p-1
InChIKeyVMMSKDJWIWBHJL-UHFFFAOYSA-M
MW213.24 g/mol
LogP-1.13
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 5198831) has the molecular formula C7H9N4O2S- and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
PubChem CID5198831
Molecular FormulaC7H9N4O2S-
Molecular Weight213.24 g/mol
Exact Mass213.05
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)[O-]
InChIInChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)/p-1
InChIKeyVMMSKDJWIWBHJL-UHFFFAOYSA-M
XLogP-1.13
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (CID 5198831) is 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is CC(Sc1nc(N)cc(N)n1)C(=O)[O-].
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is VMMSKDJWIWBHJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N4O2S/c1-3(6(12)13)14-7-10-4(8)2-5(9)11-7/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)/p-1.
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 213.24 g/mol, XLogP of -1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 5198831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).