AI9
Summary
Name: | [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
Formula: | C9 H15 N4 O9 P |
Formal charge: | 0 |
Formula weight: | 354.211 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2R,3S,4S,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name) |
OpenEye OEToolkits | 1.7.6 | [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N |
InChI | InChI | 1.03 | InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4+,6-/m0/s1 |
InChIKey | InChI | 1.03 | XKTZRTIKRCUGRX-ODDLNGBBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NC1=C(NC(=O)NC1=O)N=C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
SMILES | CACTVS | 3.370 | NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@H]([C@H]([C@H](/C=N/C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O |