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Chemical ID: 6694851
Chemical ID:
6694851
Name [?]:
7-[2-hydroxy-3-(2-hydroxyethyl-methyl-amino)-propyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN(C)CCO)O
InChi [?]:
InChI=1/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:18,1,10,19,20,16,14,12,15,4,3,5,8,13,17,2,7,11,21,22,6,9/rA:22cCNCCCONCOCNCNCCCNCCCOO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;s17;s19;s20;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21N5O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.55909 |
Area: | 501.388 |
Solvation: | -5.97561 |
Coulombic: | -83.3804 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.337 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -2.02 |
LogP (Chemaxon): | -0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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