Molecule ID: 21134384

IUPAC Name: 5-(2-aminoethoxymethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Description: The molecule is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine.

SMILES: NCCOCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O

SELFIES: [N][C][C][O][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]

InChI: InChI=1S/C12H19N3O6/c13-1-2-20-6-7-4-15(12(19)14-11(7)18)10-3-8(17)9(5-16)21-10/h4,8-10,16-17H,1-3,5-6,13H2,(H,14,18,19)/t8-,9+,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -2.8