I6I

N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid

Created: 2023-07-27
Last modified:  2024-02-21

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count3
Bond Count92
Aromatic Bond Count11
2D diagram of I6I
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Chemical Component Summary

NameN-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[(4~{S})-4-[[(4~{R})-4-[[4-[4-(2-azanyl-4-oxidanylidene-1~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
FormulaC32 H38 F N7 O12
Molecular Weight731.682
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(=O)O
SMILESCACTVS3.385NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N)F)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N)F)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI1.06 InChI=1S/C32H38FN7O12/c33-18-15-16(3-1-2-13-40-14-12-19-26(40)28(46)39-32(34)38-19)4-5-17(18)27(45)37-22(31(51)52)7-10-24(42)35-20(29(47)48)6-9-23(41)36-21(30(49)50)8-11-25(43)44/h4-5,12,14-15,20-22H,1-3,6-11,13H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/t20-,21+,22+/m0/s1
InChIKeyInChI1.06 CLRLOXIKNFTIBU-BHDDXSALSA-N

Related Resource References

Resource NameReference
PubChem 170513406