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Chemical ID: 4963448
Chemical ID:
4963448
Name [?]:
8-isopropylamino-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
CC(C)Nc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C11H17N5O2/c1-6(2)12-10-13-8-7(14(10)3)9(17)16(5)11(18)15(8)4/h6H,1-5H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,10,17,18,2,8,7,11,5,14,4,6,9,16,13,12,15/E:(1,2)/rA:18nCCCNCNCCNCCONCONCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;s8;d11;s11;s13;d14;s7s14;s16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17N5O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72369 |
Area: | 424.923 |
Solvation: | -1.89938 |
Coulombic: | -60.1976 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 251.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.53 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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