CAS 1190392-22-3

1 2D Structure

CAS 1190392-22-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

2.1.2 InChI

InChI=1S/C8H8N2O3/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7/h3-5H,1-2H2,(H,12,13)/t5-/m0/s1

2.1.3 InChI Key

VBGNTNJINOCQNQ-YFKPBYRVSA-N

2.1.4 Canonical SMILES

C1CC2=NC=CC(=O)N2C1C(=O)O

2.1.5 Isomeric SMILES

C1CC2=NC=CC(=O)N2[C@@H]1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1190392-22-3

2. (6s)-4-oxo-7,8-dihydro-6h-pyrrolo[1,2-a]pyrimidine-6-carboxylic Acid

3. (6s)-4,6,7,8-tetrahydro-4-oxo-pyrrolo[1,2-a]pyrimidine-6-carboxylic Acid

4. Schembl11964114

5. Ac3146

6. Akos037631126

7. Zinc200989902

8. Cs-0083435

9. (6s)-4-oxo-4h,6h,7h,8h-pyrrolo[1,2-a]pyrimidine-6-carboxylic Acid

10. (6s)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic Acid

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₈N₂O₃
Molecular Weight	180.16 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	70
Heavy Atom Count	13
Formal Charge	0
Complexity	332
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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