5DD

[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Created: 2018-10-31
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count4
Bond Count57
Aromatic Bond Count6
2D diagram of 5DD
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Chemical Component Summary

Name[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FormulaC18 H24 N3 O9 P
Molecular Weight457.372
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cc2C[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3C2)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1cc2C[C@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@H]3C2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChIInChI1.03 InChI=1S/C18H24N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-4,11,13-15,22-24H,5-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,13+,14-,15+/m1/s1
InChIKeyInChI1.03 MPTDYDRCOLGCLP-BEAPCOKYSA-N

Related Resource References

Resource NameReference
PubChem 138393345