ChemDB: Chemical Search
Download
Chemical ID: 7461280
Chemical ID:
7461280
Name [?]:
2-[(2-amino-6-hydroxy-purin-9-yl)methoxy]propane-1,3-diol
SMILES [?]:
c1nc2c(n1COC(CO)CO)nc(nc2O)N
InChi [?]:
InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChi Info:
AuxInfo=1/1/N:9,11,1,6,8,3,4,16,14,18,2,13,15,5,10,12,17,7/E:(1,2)(15,16)/rA:18nCNCCNCOCCOCONCNCON/rB:d1;s2;s3;s1s4;s5;s6;s7;s8;s9;s8;s11;d4;s13;d14;d3s15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13N5O4 |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.25631 |
Area: | 433.631 |
Solvation: | -7.58446 |
Coulombic: | -94.3404 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 255.231 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | -1.14 |
LogP (Chemaxon): | -0.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|