Molecule ID: 134814697

IUPAC Name: 5-(2-aminoethyl)-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The molecule is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.

SMILES: NCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O

SELFIES: [N][C][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/C11H17N3O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5,12H2,(H,13,17,18)/t7-,8+,9+/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: -2.2