lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide

C16H25LiN6O7S2 — CID 161067921

IUPAClithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
SMILESCCOC(=O)c1cnc(SC)nc1N.CCOO.CSc1ncc(C(=O)O)c(N)n1.[Li+].[OH-]
InChIInChI=1S/C8H11N3O2S.C6H7N3O2S.C2H6O2.Li.H2O/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-12-6-8-2-3(5(10)11)4(7)9-6;1-2-4-3;;/h4H,3H2,1-2H3,(H2,9,10,11);2H,1H3,(H,10,11)(H2,7,8,9);3H,2H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyUEGURADXGNMPQB-UHFFFAOYSA-M
MW484.49 g/mol
LogP-1.24
Rot. Bonds6

About lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide

lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide (PubChem CID 161067921) has the molecular formula C16H25LiN6O7S2 and a molecular weight of 484.49 g/mol. Its IUPAC name is lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide.

Molecular Properties

Compound Namelithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
PubChem CID161067921
Molecular FormulaC16H25LiN6O7S2
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC Namelithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
SMILESCCOC(=O)c1cnc(SC)nc1N.CCOO.CSc1ncc(C(=O)O)c(N)n1.[Li+].[OH-]
InChIInChI=1S/C8H11N3O2S.C6H7N3O2S.C2H6O2.Li.H2O/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-12-6-8-2-3(5(10)11)4(7)9-6;1-2-4-3;;/h4H,3H2,1-2H3,(H2,9,10,11);2H,1H3,(H,10,11)(H2,7,8,9);3H,2H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyUEGURADXGNMPQB-UHFFFAOYSA-M
XLogP-1.24
TPSA226.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
CID 142786186
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032

Frequently Asked Questions

What is the IUPAC name of lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide?
The IUPAC name of lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide (CID 161067921) is lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide.
What is the SMILES notation for lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide?
The canonical SMILES for lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide is CCOC(=O)c1cnc(SC)nc1N.CCOO.CSc1ncc(C(=O)O)c(N)n1.[Li+].[OH-].
What is the InChIKey of lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide?
The InChIKey is UEGURADXGNMPQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O2S.C6H7N3O2S.C2H6O2.Li.H2O/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-12-6-8-2-3(5(10)11)4(7)9-6;1-2-4-3;;/h4H,3H2,1-2H3,(H2,9,10,11);2H,1H3,(H,10,11)(H2,7,8,9);3H,2H2,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide?
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide has a molecular weight of 484.49 g/mol, XLogP of -1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide is sourced from PubChem (CID 161067921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).