Uracil-2-13C

Synopsis, Chemistry

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Also known as: Uracil-2-13c, 35803-45-3, Uracil (2-13c), Uracil-(2-13c), (213c)1h-pyrimidine-2,4-dione, Uracil (2-13c) [jan]

Molecular Formula

C₄H₄N₂O₂

Molecular Weight

113.08 g/mol

InChI Key

ISAKRJDGNUQOIC-AZXPZELESA-N

FDA UNII

OZF8J4VAIK

Uracil C-13 is under investigation in clinical trial NCT01677338 (Phase 2 Study to Evaluate the Preliminary Performance of the C13-URA Breath Test Kit in Dyspeptic Subjects).

1 2D Structure

Uracil-2-13C

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(213C)1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1

2.1.3 InChI Key

ISAKRJDGNUQOIC-AZXPZELESA-N

2.1.4 Canonical SMILES

C1=CNC(=O)NC1=O

2.1.5 Isomeric SMILES

C1=CN[13C](=O)NC1=O

2.2 Other Identifiers

2.2.1 UNII

OZF8J4VAIK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Uracil-2-13c

2. 35803-45-3

3. Uracil (2-13c)

4. Uracil-(2-13c)

5. (213c)1h-pyrimidine-2,4-dione

6. Uracil (2-13c) [jan]

7. Ozf8j4vaik

8. 2,4(1h,3h)-pyrimidinedione-2-13c

9. Uracil-[2-13c]

10. Uracil (2-13c) (jan)

11. Unii-ozf8j4vaik

12. 2-uracil C-13

13. 13c-uracil

14. Uracil 2c-13

15. Dtxsid70189336

16. Chebi:177594

17. Mfcd00084096

18. Akos015913159

19. Uracil-2-13c, 99 Atom % 13c

20. D09776

21. Q27285932

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄H₄N₂O₂
Molecular Weight	113.08 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	113.030632210 g/mol
Monoisotopic Mass	113.030632210 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	161
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1