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

C8H11N5O4 — CID 6712239

IUPAC(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
InChIInChI=1S/C8H11N5O4/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)/t3-/m0/s1
InChIKeyBKGQVAHPJUYGOW-VKHMYHEASA-N
MW241.21 g/mol
LogP-0.35
Rot. Bonds4

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

(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid (PubChem CID 6712239) has the molecular formula C8H11N5O4 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
PubChem CID6712239
Molecular FormulaC8H11N5O4
Molecular Weight241.21 g/mol
Exact Mass241.08
IUPAC Name(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
InChIInChI=1S/C8H11N5O4/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)/t3-/m0/s1
InChIKeyBKGQVAHPJUYGOW-VKHMYHEASA-N
XLogP-0.35
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]propanoic acid?
The IUPAC name of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid (CID 6712239) is (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for (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.
What is the InChIKey of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
The InChIKey is BKGQVAHPJUYGOW-VKHMYHEASA-N. The full InChI is InChI=1S/C8H11N5O4/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)/t3-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid?
(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]propanoic acid is sourced from PubChem (CID 6712239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).