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Also known as: 1034301-08-0, Decitabine related compound b, [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate, (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate, 1,3,5-triazin-2(1h)-one,4-amino-1-[3,5-bis-o-(4-chlorobenzoyl)-2-deoxy-b-d-erythro-pentofuranosyl]-, I9n2vg4lq6
Molecular Formula
C22H18Cl2N4O6
Molecular Weight
505.3  g/mol
InChI Key
TWEZWUPSUOJPMB-RCCFBDPRSA-N
FDA UNII
I9N2VG4LQ6

TWEZWUPSUOJPMB-RCCFBDPRSA-N
1 2D Structure

TWEZWUPSUOJPMB-RCCFBDPRSA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
2.1.2 InChI
InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18+/m0/s1
2.1.3 InChI Key
TWEZWUPSUOJPMB-RCCFBDPRSA-N
2.1.4 Canonical SMILES
C1C(C(OC1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
2.1.5 Isomeric SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
2.2 Other Identifiers
2.2.1 UNII
I9N2VG4LQ6
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1034301-08-0

2. Decitabine Related Compound B

3. [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

4. (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate

5. 1,3,5-triazin-2(1h)-one,4-amino-1-[3,5-bis-o-(4-chlorobenzoyl)-2-deoxy-b-d-erythro-pentofuranosyl]-

6. I9n2vg4lq6

7. Schembl2784753

8. Zinc16954752

9. Akos025401718

10. Ac-24858

11. Decitabine Related Compound B [usp Impurity]

12. J-511241

13. (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl4-chlorobenzoate

14. 4-amino-1-(3,5-di-o-(4-chlorobenzoyl)-2-deoxy-.beta.-d-ribofuranosyl)-1,3,5-triazin-2(1h)-one

15. 4-amino-1-[3,5-di-o-(4-chloro-benzoyl)-2-deoxy-beta-d-ribofuranosyl]-1h-[1,3,5]triazin-2-one

2.4 Create Date
2010-05-03
3 Chemical and Physical Properties
Molecular Weight 505.3 g/mol
Molecular Formula C22H18Cl2N4O6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass504.0603397 g/mol
Monoisotopic Mass504.0603397 g/mol
Topological Polar Surface Area133 Ų
Heavy Atom Count34
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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