Y5Z

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

Created: 2023-06-12
Last modified:  2024-02-21

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count2
Bond Count76
Aromatic Bond Count11
2D diagram of Y5Z
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Chemical Component Summary

NameN-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(4~{S})-4-[[4-[4-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
FormulaC27 H31 F N6 O9
Molecular Weight602.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O)O
SMILESCACTVS3.385NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c2C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI1.06 InChI=1S/C27H31FN6O9/c28-16-13-14(3-1-2-11-34-12-10-17-22(34)24(39)33-27(29)32-17)4-5-15(16)23(38)31-19(26(42)43)6-8-20(35)30-18(25(40)41)7-9-21(36)37/h4-5,10,12-13,18-19H,1-3,6-9,11H2,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H3,29,32,33,39)/t18-,19-/m0/s1
InChIKeyInChI1.06 HMMICCIWWRSKPK-OALUTQOASA-N

Related Resource References

Resource NameReference
PubChem 170513405