8XC
Summary
Name: | 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one |
Formula: | C9 H14 N3 O8 P |
Formal charge: | 0 |
Formula weight: | 323.197 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one |
OpenEye OEToolkits | 1.7.6 | [(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)(O)(O)=O |
InChI | InChI | 1.03 | InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 |
InChIKey | InChI | 1.03 | IERHLVCPSMICTF-PXBUCIJWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]2O |
SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |