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Chemical ID: 6849467
Chemical ID:
6849467
Name [?]:
3-[9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]aminopropanoate
SMILES [?]:
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)NCCC(=O)[O-]
InChi [?]:
InChI=1/C13H17N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22-23H,1-3H2,(H,20,21)(H,14,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:21,20,15,1,8,13,22,4,12,11,3,5,10,19,2,6,9,7,16,23,24,17,18,14/E:(20,21)/rA:24cCNCCCNNCNCCCCOCOOONCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s7;s10;s11;s12;s10s13;s13;s15;s12;s11;s3;s19;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N5O6- |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -35.9047 |
Area: | 537.897 |
Solvation: | -49.3521 |
Coulombic: | -91.4291 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.296 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -1.47 |
LogP (Chemaxon): | -2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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