Chemical ID: 7282967

Cn1c2c(c(=O)n(c1=O)C)n(c(n2)Cl)Cc3ccc(o3)C(=O)OC
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

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Descriptor Annotations

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