ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5788689

Chemical ID:

5788689

Name [?]:

2-methyl-4-(7H-purin-6-ylamino)butan-1-ol

SMILES [?]:

CC(CCNc1c2c(nc[nH]2)ncn1)CO

InChi [?]:

InChI=1/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,4,15,10,13,2,7,6,8,5,11,9,14,12,16/rA:16cCCCCNCCCNCNNCNCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s8;d12;d6s13;s2;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₅O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.2708
Area:	414.415
Solvation:	-3.08957
Coulombic:	-56.1321

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	221.259
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	0.43
LogP (Chemaxon):	0.61

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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