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Chemical ID: 4228488
Chemical ID:
4228488
Name [?]:
8-(2-hydroxyethylamino)-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(nc1NCCO)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h16H,4-5H2,1-3H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,18,17,8,9,3,4,15,6,12,7,5,2,11,14,10,16,13/rA:18nCNCCNCNCCONCONCOCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s4;s11;d12;s12;s3s14;d15;s14;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15N5O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17255 |
Area: | 424.042 |
Solvation: | -3.4285 |
Coulombic: | -75.9593 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.258 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -1.07 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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