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Chemical ID: 4566187

COc1cc(ccc1OCc2ccccc2)C=NNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N

Chemical ID:

4566187

Name [?]:

2-[6-amino-8-[(4-benzyloxy-3-methoxy-phenyl)methyleneaminoamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=NNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N

InChi [?]:

InChI=1/C25H27N7O6/c1-36-17-9-15(7-8-16(17)37-12-14-5-3-2-4-6-14)10-29-31-25-30-19-22(26)27-13-28-23(19)32(25)24-21(35)20(34)18(11-33)38-24/h2-10,13,18,20-21,24,33-35H,11-12H2,1H3,(H,30,31)(H2,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,7,4,17,34,10,25,11,5,8,3,32,22,31,30,23,27,29,20,38,24,26,18,21,19,28,35,36,37,2,9,33/E:(3,4)(5,6)/rA:38cCOCCCCCCOCCCCCCCCNNCNCCNCNCNCCCCOCOOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s21;s22;d23;s24;d25;d22s26;s20s27;s28;s29;s30;s31;s29s32;s32;s34;s31;s30;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₇O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	4

ZAP Information [?]

Total:	7.49
Area:	788.064
Solvation:	-12.2116
Coulombic:	-123.197

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.525
H-Bond Donors:	6
H-Bond Acceptors:	9
XLogP:	2.45
LogP (Chemaxon):	2.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value