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PDBeChem : Molecule Descriptors
Molecule : C
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
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 |
2 |
InChIKey
|
InChI |
1.03 |
IERHLVCPSMICTF-XVFCMESISA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O |
4 |
SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
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