(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

C8H9N5O6 — CID 135860691

IUPAC(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESNc1nc(N[C@@H](CC(=O)O)C(=O)O)c(N=O)c(=O)[nH]1
InChIInChI=1S/C8H9N5O6/c9-8-11-5(4(13-19)6(16)12-8)10-2(7(17)18)1-3(14)15/h2H,1H2,(H,14,15)(H,17,18)(H4,9,10,11,12,16)/t2-/m0/s1
InChIKeyRKNYGALZNKFWOQ-REOHCLBHSA-N
MW271.19 g/mol
LogP-0.91
Rot. Bonds6

About (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (PubChem CID 135860691) has the molecular formula C8H9N5O6 and a molecular weight of 271.19 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
PubChem CID135860691
Molecular FormulaC8H9N5O6
Molecular Weight271.19 g/mol
Exact Mass271.06
IUPAC Name(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESNc1nc(N[C@@H](CC(=O)O)C(=O)O)c(N=O)c(=O)[nH]1
InChIInChI=1S/C8H9N5O6/c9-8-11-5(4(13-19)6(16)12-8)10-2(7(17)18)1-3(14)15/h2H,1H2,(H,14,15)(H,17,18)(H4,9,10,11,12,16)/t2-/m0/s1
InChIKeyRKNYGALZNKFWOQ-REOHCLBHSA-N
XLogP-0.91
TPSA187.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (CID 135860691) is (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is Nc1nc(N[C@@H](CC(=O)O)C(=O)O)c(N=O)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The InChIKey is RKNYGALZNKFWOQ-REOHCLBHSA-N. The full InChI is InChI=1S/C8H9N5O6/c9-8-11-5(4(13-19)6(16)12-8)10-2(7(17)18)1-3(14)15/h2H,1H2,(H,14,15)(H,17,18)(H4,9,10,11,12,16)/t2-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
(2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid has a molecular weight of 271.19 g/mol, XLogP of -0.91, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-nitroso-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is sourced from PubChem (CID 135860691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).