NO7
Summary
Name: | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine |
Formula: | C13 H17 N5 O10 P2 |
Formal charge: | 0 |
Formula weight: | 465.249 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine |
OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O |
InChI | InChI | 1.03 | InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1 |
InChIKey | InChI | 1.03 | DYWGWOPDXRINLT-HMMKDHSLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23 |
SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O |