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Chemical ID: 4562158

C=CCOc1ccc(cc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N

Chemical ID:

4562158

Name [?]:

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

SMILES [?]:

C=CCOc1ccc(cc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N

InChi [?]:

InChI=1/C20H23N7O5/c1-2-7-31-12-5-3-11(4-6-12)8-24-26-20-25-14-17(21)22-10-23-18(14)27(20)19-16(30)15(29)13(9-28)32-19/h2-6,8,10,13,15-16,19,28-30H,1,7,9H2,(H,25,26)(H2,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,7,9,6,10,3,11,28,19,8,5,26,16,25,24,17,21,23,14,32,18,20,12,15,13,22,29,30,31,4,27/E:(3,4)(5,6)/rA:32cCCCOCCCCCCCNNCNCCNCNCNCCCCOCOOON/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s22;s23;s24;s25;s23s26;s26;s28;s25;s24;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₇O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	7.36012
Area:	684.885
Solvation:	-9.76201
Coulombic:	-116.958

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.441
H-Bond Donors:	6
H-Bond Acceptors:	8
XLogP:	1.71
LogP (Chemaxon):	2.04

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value