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Chemical ID: 3966751
Chemical ID:
3966751
Name [?]:
2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1H-purin-6-one
SMILES [?]:
c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)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:14,16,1,11,13,3,9,4,7,18,2,8,6,10,15,17,5,12/E:(1,2)(15,16)/rA:18nCNCCONCNCNCOCCOCON/rB:d1;s2;s3;d4;s4;s6;d7;d3s8;s1s9;s10;s11;s12;s13;s14;s13;s16;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13N5O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.28272 |
Area: | 431.612 |
Solvation: | -7.50757 |
Coulombic: | -92.2191 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 255.231 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | -2.32 |
LogP (Chemaxon): | -1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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