Chemical ID: 4562216

c1cc(cnc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N
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

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Descriptor Annotations

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