Chemical ID: 4585681

Cn1cnc2c1c(=O)n(c(=O)n2C)CC(CO)O
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

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Descriptor Annotations

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