CAFFEINE, CITRATED

Search structure
Synonyms:
Status: Approved (1999)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: U26EO4675Q

Structure
InChI Key RCQXSQPPHJPGOF-UHFFFAOYSA-N
Smile Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N4O9
Molecular Weight 386.32
AlogP -1.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 61.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Adenosine receptor antagonist FDA PubMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Premature Birth 3 D047928 ClinicalTrials
Apnea 3 D001049 ClinicalTrials
Retinopathy of Prematurity 2 D012178 ClinicalTrials
Ileus 2 D045823 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Pain 0 D010146 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1200569
EPA CompTox DTXSID5046938
FDA SRS U26EO4675Q
SureChEMBL SCHEMBL452067
CONTENTS