SOS
Summary
| Name: | [(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C18 H24 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 453.386 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R,2S,4R)-4-({2-amino-5-[benzyl(formyl)amino]-6-oxo-1,6-dihydropyrimidin-4-yl}amino)-2-hydroxycyclopentyl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1R,2S,4R)-4-[[2-amino-5-(methanoyl-(phenylmethyl)amino)-6-oxo-1H-pyrimidin-4-yl]amino]-2-hydroxy-cyclopentyl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2C(N(C=O)Cc1ccccc1)=C(N=C(N)N2)NC3CC(COP(=O)(O)O)C(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=C(N(Cc2ccccc2)C=O)C(=O)N1)N[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3 |
| SMILES | CACTVS | 3.341 | NC1=NC(=C(N(Cc2ccccc2)C=O)C(=O)N1)N[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CN(C=O)C2=C(N=C(NC2=O)N)N[C@@H]3C[C@@H]([C@H](C3)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CN(C=O)C2=C(N=C(NC2=O)N)NC3CC(C(C3)O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24N5O7P/c19-18-21-16(20-13-6-12(14(25)7-13)9-30-31(27,28)29)15(17(26)22-18)23(10-24)8-11-4-2-1-3-5-11/h1-5,10,12-14,25H,6-9H2,(H2,27,28,29)(H4,19,20,21,22,26)/t12-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | ULUAJGLRYKCHQG-MCIONIFRSA-N |
