A1IOZ

7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione

Created: 2024-09-19
Last modified:  2024-10-02

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count64
Aromatic Bond Count11
2D diagram of A1IOZ
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Chemical Component Summary

Name7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
FormulaC22 H28 N6 O5
Molecular Weight456.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O
SMILESOpenEye OEToolkits2.0.7CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)c4cccc(c4)CN)O)O
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@]1(C[C@H](CN(C[C@@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)c4cccc(c4)CN)O)O
InChIInChI1.06 InChI=1S/C22H28N6O5/c1-22(33)8-15(29)10-27(19(30)14-6-4-5-13(7-14)9-23)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3/t15-,16+,22+/m1/s1
InChIKeyInChI1.06 FXPPOWIXSPMXLU-VVBPWWLESA-N

Related Resource References

Resource NameReference
PubChem 129587667