CAS 108436-36-8

1 2D Structure

CAS 108436-36-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(1-chloro-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

2.1.2 InChI

InChI=1S/C9H12ClN5O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4H2,(H3,11,13,14,17)

2.1.3 InChI Key

FQZPLTGJIGCMPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1COC(CO)CCl)N=C(NC2=O)N

2.2 Other Identifiers

2.2.1 UNII

0B548456X4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 108436-36-8

2. Ganciclovir Ep Impurity C

3. 2-amino-9-[(1-chloro-3-hydroxypropan-2-yl)oxymethyl]-1h-purin-6-one

4. 0b548456x4

5. 2-amino-9-[[(1rs)-2-chloro-1-(hydroxymethyl)ethoxy]methyl]-1,9-dihydro-6h-purin-6-one

6. 6h-purin-6-one, 2-amino-9-((2-chloro-1-(hydroxymethyl)ethoxy)methyl)-1,9-dihydro-

7. 6h-purin-6-one, 2-amino-9-[[2-chloro-1-(hydroxymethyl)ethoxy]methyl]-1,9-dihydro-

8. Unii-0b548456x4

9. Cs-0165175

10. Ganciclovir Impurity C [ep Impurity]

11. Q27236562

12. Ganciclovir Ep Impurity C (ganciclovir Impurity Pound(c)

13. B2694-471961

14. 2-amino-9-[[1-(chloromethyl)-2-hydroxy-ethoxy]methyl]-1h-purin-6-one

15. 2 Inverted Exclamation Mark -monodehydroxy-2 Inverted Exclamation Mark -chloro Ganciclovir

16. (+/-)-2-amino-9-((2-chloro-1-(hydroxymethyl)ethoxy)methyl)-1,9-dihydro-6h-purin-6-one

17. 2-amino-9-[[(1rs)-2-chloro-1-(hydroxymethyl)ethoxy]methyl]-1,9-dihydro-6h-purin-6-one (monochloroganciclovir)

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂ClN₅O₃
Molecular Weight	273.68 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	273.0628670 g/mol
Monoisotopic Mass	273.0628670 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	353
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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