YHZ
Summary
| Name: | 1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol |
| Formula: | C11 H21 N4 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 494.225 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol |
| OpenEye OEToolkits | 2.0.7 | [[[(2~{R},3~{S},4~{R},5~{S})-5-[[(4-azanylpyrimidin-5-yl)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(CNc2cncnc2N)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C11H21N4O12P3/c12-11-6(1-13-4-15-11)14-2-7-9(16)10(17)8(26-7)3-25-30(23,24)27-29(21,22)5-28(18,19)20/h1,4,7-10,14,16-17H,2-3,5H2,(H,21,22)(H,23,24)(H2,12,13,15)(H2,18,19,20)/t7-,8+,9-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | KVTJTUTWTFKEKT-QCLAVDOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | Nc1ncncc1NC[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c(ncn1)N)NC[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c(ncn1)N)NCC2C(C(C(O2)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O |
