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Chemical ID: 7370595
Chemical ID:
7370595
Name [?]:
3-benzyl-7-cyclopentyl-1-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILES [?]:
COc1cccc(c1)Cn2c(=O)c3c(ncn3C4CCCC4)n(c2=O)Cc5ccccc5
InChi [?]:
InChI=1/C25H26N4O3/c1-32-21-13-7-10-19(14-21)16-28-24(30)22-23(26-17-29(22)20-11-5-6-12-20)27(25(28)31)15-18-8-3-2-4-9-18/h2-4,7-10,13-14,17,20H,5-6,11-12,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,20,21,5,28,32,6,19,22,4,8,26,9,16,27,7,18,3,13,14,11,24,15,23,10,17,12,25,2/E:(3,4)(5,6)(8,9)(11,12)/rA:32nCOCCCCCCCNCOCCNCNCCCCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;d13;s14;d15;s13s16;s17;s18;s19;s20;s18s21;s14;s10s23;d24;s23;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26N4O3 |
All Atoms: | 58 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0923 |
Area: | 629.059 |
Solvation: | -3.63415 |
Coulombic: | -58.2434 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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