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

C8H11KN5O4+ — CID 54602106

IUPACpotassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
SMILESC[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.[K+]
InChIInChI=1S/C8H11N5O4.K/c1-3(7(15)16)10-8-11-5(9)4(12-17)6(14)13(8)2;/h3H,9H2,1-2H3,(H,10,11)(H,15,16);/q;+1/t3-;/m0./s1
InChIKeyXYEVYFGGMPCSTC-DFWYDOINSA-N
MW280.31 g/mol
LogP-3.35
Rot. Bonds4

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

potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid (PubChem CID 54602106) has the molecular formula C8H11KN5O4+ and a molecular weight of 280.31 g/mol. Its IUPAC name is potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Namepotassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
PubChem CID54602106
Molecular FormulaC8H11KN5O4+
Molecular Weight280.31 g/mol
Exact Mass280.04
IUPAC Namepotassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
SMILESC[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.[K+]
InChIInChI=1S/C8H11N5O4.K/c1-3(7(15)16)10-8-11-5(9)4(12-17)6(14)13(8)2;/h3H,9H2,1-2H3,(H,10,11)(H,15,16);/q;+1/t3-;/m0./s1
InChIKeyXYEVYFGGMPCSTC-DFWYDOINSA-N
XLogP-3.35
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-3.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid (CID 54602106) is potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid is C[C@H](Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.[K+].
What is the InChIKey of potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
The InChIKey is XYEVYFGGMPCSTC-DFWYDOINSA-N. The full InChI is InChI=1S/C8H11N5O4.K/c1-3(7(15)16)10-8-11-5(9)4(12-17)6(14)13(8)2;/h3H,9H2,1-2H3,(H,10,11)(H,15,16);/q;+1/t3-;/m0./s1.
What are the key properties of potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of -3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 54602106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).