Chemical ID: 5253716

CCn1cnc2c1c(=O)n(c(=O)n2CC)CC(CO)O
Chemical ID:
5253716
Name [?]:
1-(2,3-dihydroxypropyl)-3,7-diethyl-purine-2,6-dione
SMILES [?]:
CCn1cnc2c1c(=O)n(c(=O)n2CC)CC(CO)O
InChi [?]:
InChI=1/C12H18N4O4/c1-3-14-7-13-10-9(14)11(19)16(5-8(18)6-17)12(20)15(10)4-2/h7-8,17-18H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,16,18,4,17,7,6,8,11,5,3,13,10,19,20,9,12/rA:20cCCNCNCCCONCONCCCCCOO/rB:s1;s2;s3;d4;s5;s3d6;s7;d8;s8;s10;d11;s6s11;s13;s14;s10;s16;s17;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:6.53145
Area:455.388
Solvation:-4.85326
Coulombic:-79.6344
Bond Count [?]
All:21
Single:17
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:282.296
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:-1.03
LogP (Chemaxon):0.28

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Descriptor Annotations

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