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Chemistry

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Also known as: 5-aza-t-dcyd, U2ptn0rzf6, 169514-76-5, 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one, Unii-u2ptn0rzf6, Schembl19244084

Molecular Formula

C₈H₁₂N₄O₃S

Molecular Weight

244.27 g/mol

InChI Key

HOOZQNOZVFCJNL-KVQBGUIXSA-N

FDA UNII

U2PTN0RZF6

5-Aza-4'-thio-2'-deoxycytidine is an orally bioavailable, nucleoside analog and DNA methyltransferase I (DNMT1) inhibitor, with potential DNA hypomethylating and antineoplastic activities. Upon administration, 5-aza-4'-thio-2'-deoxycytidine (Aza-TdC) gets incorporated into DNA, where it binds to the active site of DNMT1, a maintenance methyltransferase that contributes to the hypermethylation and silencing of tumor suppressor genes. The formation of covalent DNMT1-DNA complexes inhibits DNMT1, prevents DNA methylation of CpG sites, causes CpG demethylation, and results in the re-expression and re-activation of silenced tumor suppressor genes. This inhibits tumor cell proliferation. DNMT1, overactivated in tumor cells, plays a key role in tumor cell proliferation.

1 2D Structure

5-Aza-t-dcyd

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one

2.1.2 InChI

InChI=1S/C8H12N4O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1

2.1.3 InChI Key

HOOZQNOZVFCJNL-KVQBGUIXSA-N

2.1.4 Canonical SMILES

C1C(C(SC1N2C=NC(=NC2=O)N)CO)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](S[C@H]1N2C=NC(=NC2=O)N)CO)O

2.2 Other Identifiers

2.2.1 UNII

U2PTN0RZF6

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5-aza-t-dcyd

2. U2ptn0rzf6

3. 169514-76-5

4. 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one

5. Unii-u2ptn0rzf6

6. Schembl19244084

7. 4-amino-1(2'-deoxy-4-thio-.beta.-d-erythropentofuranosyl)-1,3,5-triazin-2(1h)-one

8. 1-[4alpha-hydroxy-5beta-(hydroxymethyl)tetrahydrothiophene-2beta-yl]-4-amino-1,3,5-triazine-2(1h)-one

9. 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrothiophen-2-yl]-1,3,5-triazin-2-one

2.4 Create Date

2005-10-07

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₄O₃S
Molecular Weight	244.27 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	244.06301143 g/mol
Monoisotopic Mass	244.06301143 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	359
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