3TT
Summary
Name: | [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid |
Formula: | C8 H15 N4 O11 P3 S |
Formal charge: | 0 |
Formula weight: | 468.211 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.7.6 | [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C8H15N4O11P3S/c9-5-1-2-12(8(13)10-5)6-4-27-7(22-6)3-21-26(19,20)23-25(17,18)11-24(14,15)16/h1-2,6-7H,3-4H2,(H,19,20)(H2,9,10,13)(H4,11,14,15,16,17,18)/t6-,7+/m0/s1 |
InChIKey | InChI | 1.03 | KGYPGPIERPVYLF-NKWVEPMBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2 |
SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2=O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | C1C(OC(S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2=O)N |