CAS 1421271-01-3

1 2D Structure

CAS 1421271-01-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

2.1.2 InChI

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

2.1.3 InChI Key

LRRYFHNJQIJOSH-JEDNCBNOSA-M

2.1.4 Canonical SMILES

C1CC2=NC=CC(=O)N2C1C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

C1CC2=NC=CC(=O)N2[C@@H]1C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1421271-01-3

2. Starbld0026941

3. Cs-0147468

4. Sodium =(6s)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

2.3 Create Date

2016-11-21

3 Chemical and Physical Properties

Molecular Formula	C₈H₇N₂NaO₃
Molecular Weight	202.14 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.8
Heavy Atom Count	14
Formal Charge	0
Complexity	338
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	2

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