9OR

3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid

Created: 2018-06-15
Last modified:  2024-05-08

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count3
Bond Count64
Aromatic Bond Count6
2D diagram of 9OR
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Chemical Component Summary

Name3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
Systematic Name (OpenEye OEToolkits)3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1~{H}-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
FormulaC20 H25 N4 O12 P
Molecular Weight544.406
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(=O)CC(=O)O
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)CC(O)=O)c2cc1C)C(=O)NC(=O)N3
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)CC(O)=O)c2cc1C)C(=O)NC(=O)N3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O
InChIInChI1.06 InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1
InChIKeyInChI1.06 RCUDPEFJZXSTHZ-AHIWAGSCSA-N

Related Resource References

Resource NameReference
PubChem 138403128