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Chemical ID: 4561729

COc1ccc(cc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N

Chemical ID:

4561729

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C=NNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N

InChi [?]:

InChI=1/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-22-24-18-23-12-15(19)20-8-21-16(12)25(18)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H,23,24)(H2,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,9,26,17,6,3,24,14,23,22,15,19,21,12,30,16,18,10,13,11,20,27,28,29,2,25/E:(2,3)(4,5)/rA:30cCOCCCCCCCNNCNCCNCNCNCCCCOCOOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s20;s21;s22;s23;s21s24;s24;s26;s23;s22;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₇O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	4

ZAP Information [?]

Total:	6.18393
Area:	640.157
Solvation:	-9.82
Coulombic:	-114.993

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.404
H-Bond Donors:	6
H-Bond Acceptors:	8
XLogP:	1.09
LogP (Chemaxon):	1.3

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

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Chemical Mix	Source	External ID	Descriptor	Value