(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formula:C15H16N8O7 Mutagenic:high Tumorigenic:high Reproductive Effective:none (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is not a drug-like molecule.

MolName	(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MolecularFormula	C15H16N8O7
Smiles	Nc1ncnc2c1nc(N/N=C\c1ccc([N+]([O-])=O)o1)n2[C@H]([C@H]1O)O[C@@H](CO)[C@@H]1O
InChI	InChI=1S/C15H16N8O7/c16-12-9-13(18-5-17-12)22(14-11(26)10(25)7(4-24)30-14)15(20-9)21-19-3-6-1-2-8(29-6)23(27)28/h1-3,5,7,10-11,14,24-26H,4H2,(H,20,21)(H2,16,17,18)/t7-,10-,11+,14+/m1/s1
InChIK	UGCCNZSJRBTPTF-RPZVGCSNSA-N
TotalMolweight	420.341
Molweight	420.341
MonoisotopicMass	420.114197
CLogP	0.2593
CLogS	-4.796
H Acceptors	15
H Donors	5
TotalSurfaceArea	290.51
Relative PSA	0.59155
PolarSurfaceArea	222.89
Druglikeness	-0.1794
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	15
Electronegative Atoms	15
StereoCenters	4
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	14
Sp3Atoms	10
Aromatic Nitrogens	4
BasicNitrogens	1
AcidicOxygens	1
StereoCon	this enantiomer

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1 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol | 2 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Request More Details | (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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