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Chemical ID: 4585681
Chemical ID:
4585681
Name [?]:
1-(2,3-dihydroxypropyl)-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1cnc2c1c(=O)n(c(=O)n2C)CC(CO)O
InChi [?]:
InChI=1/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,14,16,3,15,6,5,7,10,4,2,12,9,17,18,8,11/rA:18cCNCNCCCONCONCCCCOO/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s12;s9;s14;s15;s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N4O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.30252 |
Area: | 411.161 |
Solvation: | -4.9765 |
Coulombic: | -79.0818 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.243 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -1.88 |
LogP (Chemaxon): | -0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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