Summary
Name: | [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
Formula: | C12 H17 N2 O7 P |
Formal charge: | 0 |
Formula weight: | 332.246 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
OpenEye OEToolkits | 1.7.0 | [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O |
InChI | InChI | 1.02 | InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m1/s1 |
InChIKey | InChI | 1.02 | PIQIDTLVJACCCC-BBBLOLIVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O |
SMILES | CACTVS | 3.370 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](C=C2)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)O)O |