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Chemical ID: 5034979
Chemical ID:
5034979
Name [?]:
7-(3-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCO
InChi [?]:
InChI=1/C10H14N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6,15H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,14,16,12,4,3,5,8,13,2,7,11,17,6,9/rA:17nCNCCCONCOCNCNCCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N4O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83572 |
Area: | 407.153 |
Solvation: | -3.3431 |
Coulombic: | -63.3763 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.85 |
LogP (Chemaxon): | 0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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