92F
Summary
| Name: | 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile |
| Formula: | C13 H14 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 383.253 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-(7-azanyl-6-cyano-2-oxidanylidene-pyrido[2,3-d]pyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N |
| InChI | InChI | 1.03 | InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | PQSYAYGDMFQUTR-IVZWLZJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=NC(=O)N(C=C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.385 | NC1=NC2=NC(=O)N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(C(OC1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O |
