TWEZWUPSUOJPMB-RCCFBDPRSA-N

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 4 Related Intermediates

1 Suppliers
1 End Use APIs
4 Related Intermediates

Chemistry

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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

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 Formula	C₂₂H₁₈Cl₂N₄O₆
Molecular Weight	505.3 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	504.0603397 g/mol
Monoisotopic Mass	504.0603397 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	839
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1