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Chemical ID: 7282967
Chemical ID:
7282967
Name [?]:
methyl 5-[(8-chloro-1,3-dimethyl-2,6-dioxo-purin-7-yl)methyl]furan-2-carboxylate
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)Cl)Cc3ccc(o3)C(=O)OC
InChi [?]:
InChI=1/C14H13ClN4O5/c1-17-10-9(11(20)18(2)14(17)22)19(13(15)16-10)6-7-4-5-8(24-7)12(21)23-3/h4-5H,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,24,17,18,15,16,19,4,3,5,21,12,8,14,13,2,7,11,6,22,9,23,20/rA:24nCNCCCONCOCNCNClCCCCCOCOOC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s11;s15;d16;s17;d18;s16s19;s19;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN4O5 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11858 |
Area: | 524.099 |
Solvation: | -3.9839 |
Coulombic: | -76.7246 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.49 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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