(2S)-3-[6-amino-8-(4-methylpiperazin-4-ium-1-yl)purin-9-yl]propane-1,2-diol

Formula:C13H22N7O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (2S)-3-[6-amino-8-(4-methylpiperazin-4-ium-1-yl)purin-9-yl]propane-1,2-diol is a drug-like molecule.

MolName	(2S)-3-[6-amino-8-(4-methylpiperazin-4-ium-1-yl)purin-9-yl]propane-1,2-diol
MolecularFormula	C13H22N7O2
Smiles	C[NH+](CC1)CCN1c1nc2c(N)ncnc2n1C[C@@H](CO)O
InChI	InChI=1S/C13H21N7O2/c1-18-2-4-19(5-3-18)13-17-10-11(14)15-8-16-12(10)20(13)6-9(22)7-21/h8-9,21-22H,2-7H2,1H3,(H2,14,15,16)/p+1/t9-/m0/s1
InChIK	PRVAREZPBWTFDH-VIFPVBQESA-O
TotalMolweight	308.365
Molweight	308.365
MonoisotopicMass	308.183498
CLogP	-3.4141
CLogS	-1.177
H Acceptors	9
H Donors	4
TotalSurfaceArea	243.02
Relative PSA	0.42132
PolarSurfaceArea	117.76
Druglikeness	3.3259
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	11
Symmetricatoms	2
Amines	1
AlkylAmines	1
Aromatic Nitrogens	4
BasicNitrogens	2
StereoCon	this enantiomer

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