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Chemical ID: 4562216
Chemical ID:
4562216
Name [?]:
2-[6-amino-8-(3-pyridylmethyleneaminoamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES [?]:
c1cc(cnc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
InChi [?]:
InChI=1/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-2-1-3-18-4-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,7,24,15,3,22,12,21,20,13,17,19,10,28,5,14,16,8,11,9,18,25,26,27,23/rA:28cCCCCNCCNNCNCCNCNCNCCCCOCOOON/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s18;s19;s20;s21;s19s22;s22;s24;s21;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N8O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.99397 |
Area: | 598.098 |
Solvation: | -8.95848 |
Coulombic: | -111.774 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.366 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 7 |
XLogP: | -0.07 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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