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Chemical ID: 6046627

Chemical ID:

6046627

Name [?]:

2-[[2-(3-hydroxypropylamino)-9-isopropyl-purin-6-yl]aminomethyl]phenol

SMILES [?]:

CC(C)n1cnc2c1nc(nc2NCc3ccccc3O)NCCCO

InChi [?]:

InChI=1/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23)

InChi Info:

AuxInfo=1/1/N:1,3,17,18,24,16,19,23,25,14,5,2,15,20,7,12,8,10,22,13,6,11,9,4,26,21/E:(1,2)/rA:26nCCCNCNCCNCNCNCCCCCCCONCCCO/rB:s1;s2;s2;s4;d5;s6;s4s7;d8;s9;d10;d7s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s10;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₆O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1292
Area:	604.423
Solvation:	-3.98137
Coulombic:	-82.1475

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	356.422
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	2.65
LogP (Chemaxon):	2.47

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