(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid

C10H15N5O4S — CID 101068794

IUPAC(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O
InChIInChI=1S/C10H15N5O4S/c1-15-8(16)6(14-19)7(11)13-10(15)12-5(9(17)18)3-4-20-2/h5H,3-4,11H2,1-2H3,(H,12,13)(H,17,18)/t5-/m0/s1
InChIKeyKSOORLDVGXYMHS-YFKPBYRVSA-N
MW301.33 g/mol
LogP0.38
Rot. Bonds7

About (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 101068794) has the molecular formula C10H15N5O4S and a molecular weight of 301.33 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID101068794
Molecular FormulaC10H15N5O4S
Molecular Weight301.33 g/mol
Exact Mass301.08
IUPAC Name(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O
InChIInChI=1S/C10H15N5O4S/c1-15-8(16)6(14-19)7(11)13-10(15)12-5(9(17)18)3-4-20-2/h5H,3-4,11H2,1-2H3,(H,12,13)(H,17,18)/t5-/m0/s1
InChIKeyKSOORLDVGXYMHS-YFKPBYRVSA-N
XLogP0.38
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid (CID 101068794) is (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KSOORLDVGXYMHS-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H15N5O4S/c1-15-8(16)6(14-19)7(11)13-10(15)12-5(9(17)18)3-4-20-2/h5H,3-4,11H2,1-2H3,(H,12,13)(H,17,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 101068794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).