A1IOV

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

Created: 2024-09-17
Last modified:  2024-10-02

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count4
Bond Count65
Aromatic Bond Count5
2D diagram of A1IOV
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Chemical Component Summary

Name7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
FormulaC20 H32 N6 O5
Molecular Weight436.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](N)C(=O)N1C[CH](O)C[C](C)(O)[CH](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)N1CC(CC(C(C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@@](C)(O)[C@@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N1C[C@H](C[C@@]([C@@H](C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N
InChIInChI1.06 InChI=1S/C20H32N6O5/c1-11(2)6-13(21)17(28)25-8-12(27)7-20(3,31)14(9-25)26-10-22-16-15(26)18(29)24(5)19(30)23(16)4/h10-14,27,31H,6-9,21H2,1-5H3/t12-,13-,14+,20+/m0/s1
InChIKeyInChI1.06 FFMPXKQMGDIWEU-LKWXMQFFSA-N

Related Resource References

Resource NameReference
PubChem 129593051