Chemical ID: 6849467

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)NCCC(=O)[O-]
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

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Descriptor Annotations

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