(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid

C8H10N4O3S — CID 44546303

IUPAC(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
SMILESO=NSCC[C@@H](Nc1ncccn1)C(=O)O
InChIInChI=1S/C8H10N4O3S/c13-7(14)6(2-5-16-12-15)11-8-9-3-1-4-10-8/h1,3-4,6H,2,5H2,(H,13,14)(H,9,10,11)/t6-/m1/s1
InChIKeyQXDCFCCFSUUASY-ZCFIWIBFSA-N
MW242.26 g/mol
LogP1.15
Rot. Bonds7

About (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid

(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid (PubChem CID 44546303) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
PubChem CID44546303
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
SMILESO=NSCC[C@@H](Nc1ncccn1)C(=O)O
InChIInChI=1S/C8H10N4O3S/c13-7(14)6(2-5-16-12-15)11-8-9-3-1-4-10-8/h1,3-4,6H,2,5H2,(H,13,14)(H,9,10,11)/t6-/m1/s1
InChIKeyQXDCFCCFSUUASY-ZCFIWIBFSA-N
XLogP1.15
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The IUPAC name of (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid (CID 44546303) is (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid.
What is the SMILES notation for (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The canonical SMILES for (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid is O=NSCC[C@@H](Nc1ncccn1)C(=O)O.
What is the InChIKey of (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
The InChIKey is QXDCFCCFSUUASY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H10N4O3S/c13-7(14)6(2-5-16-12-15)11-8-9-3-1-4-10-8/h1,3-4,6H,2,5H2,(H,13,14)(H,9,10,11)/t6-/m1/s1.
What are the key properties of (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid?
(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid has a molecular weight of 242.26 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid is sourced from PubChem (CID 44546303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).