8NI
Summary
| Name: | N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
| Formula: | C10 H16 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 365.237 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-[(2-azanyl-5-formamido-6-oxidanylidene-5~{H}-pyrimidin-4-yl)amino]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C2NC=O)CC1O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-7,17H,1-2H2,(H,12,16)(H2,19,20,21)(H3,11,13,14,15,18)/t4-,5+,6+,7-/m0/s1 |
| InChIKey | InChI | 1.03 | WCQYTGCUHURFQH-WNJXEPBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)[C@@H](NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)[CH](NC=O)C(=N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H](O[C@H]1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(OC1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O |
