disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate

C10H14N2Na2O2S — CID 18365530

IUPACdisodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])N=C1[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O2S.2Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;/q;2*+1/p-2
InChIKeyDADRIUZHUASUCE-UHFFFAOYSA-L
MW272.28 g/mol
LogP-5.36
Rot. Bonds3

About disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate

disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate (PubChem CID 18365530) has the molecular formula C10H14N2Na2O2S and a molecular weight of 272.28 g/mol. Its IUPAC name is disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate.

Molecular Properties

Compound Namedisodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate
PubChem CID18365530
Molecular FormulaC10H14N2Na2O2S
Molecular Weight272.28 g/mol
Exact Mass272.06
IUPAC Namedisodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate
SMILESCCC(C)C1(CC)C(=O)N=C([S-])N=C1[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O2S.2Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;/q;2*+1/p-2
InChIKeyDADRIUZHUASUCE-UHFFFAOYSA-L
XLogP-5.36
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-5.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate?
The IUPAC name of disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate (CID 18365530) is disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate.
What is the SMILES notation for disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate?
The canonical SMILES for disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate is CCC(C)C1(CC)C(=O)N=C([S-])N=C1[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate?
The InChIKey is DADRIUZHUASUCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O2S.2Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate?
disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate has a molecular weight of 272.28 g/mol, XLogP of -5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate is sourced from PubChem (CID 18365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).