Chemical ID: 6694851

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN(C)CCO)O
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

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