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Chemical ID: 3965146

c1nc(c2c(n1)n(c(n2)NCCCCCCN)C3C(C4C(O3)COP(=O)(O4)O)O)N

Chemical ID:

3965146

Name [?]:

8-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol

SMILES [?]:

c1nc(c2c(n1)n(c(n2)NCCCCCCN)C3C(C4C(O3)COP(=O)(O4)O)O)N

InChi [?]:

InChI=1/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)

InChi Info:

AuxInfo=1/1/N:14,13,15,12,16,11,23,1,21,4,19,20,3,5,18,8,17,30,10,2,6,9,7,29,26,28,24,22,27,25/E:(25,26)/rA:30cCNCCCNNCNNCCCCCCNCCCCOCOPOOOON/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;s11;s12;s13;s14;s15;s16;s7;s18;s19;s20;s18s21;s21;s23;s24;d25;s20s25;s25;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆N₇O₆P
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	5

ZAP Information [?]

Total:	11.1682
Area:	664.081
Solvation:	-5.4338
Coulombic:	-136.774

Bond Count [?]

All:	33
Single:	28
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	443.395
H-Bond Donors:	7
H-Bond Acceptors:	9
XLogP:	-1.69
LogP (Chemaxon):	-4.34

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