2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide

C15H16N8O2S2 — CID 143047229

IUPAC2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide
SMILESNc1nc2nc(SCC(=O)NNN/C(=C\S)c3ccccc3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H16N8O2S2/c16-14-18-12-11(13(25)20-14)17-15(19-12)27-7-10(24)22-23-21-9(6-26)8-4-2-1-3-5-8/h1-6,21,23,26H,7H2,(H,22,24)(H4,16,17,18,19,20,25)/b9-6-
InChIKeyWUMNDGSYWCVNIT-TWGQIWQCSA-N
MW404.48 g/mol
LogP0.37
Rot. Bonds7

About 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide

2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide (PubChem CID 143047229) has the molecular formula C15H16N8O2S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide
PubChem CID143047229
Molecular FormulaC15H16N8O2S2
Molecular Weight404.48 g/mol
Exact Mass404.08
IUPAC Name2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide
SMILESNc1nc2nc(SCC(=O)NNN/C(=C\S)c3ccccc3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H16N8O2S2/c16-14-18-12-11(13(25)20-14)17-15(19-12)27-7-10(24)22-23-21-9(6-26)8-4-2-1-3-5-8/h1-6,21,23,26H,7H2,(H,22,24)(H4,16,17,18,19,20,25)/b9-6-
InChIKeyWUMNDGSYWCVNIT-TWGQIWQCSA-N
XLogP0.37
TPSA153.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 50.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide?
The IUPAC name of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide (CID 143047229) is 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide.
What is the SMILES notation for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide?
The canonical SMILES for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide is Nc1nc2nc(SCC(=O)NNN/C(=C\S)c3ccccc3)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide?
The InChIKey is WUMNDGSYWCVNIT-TWGQIWQCSA-N. The full InChI is InChI=1S/C15H16N8O2S2/c16-14-18-12-11(13(25)20-14)17-15(19-12)27-7-10(24)22-23-21-9(6-26)8-4-2-1-3-5-8/h1-6,21,23,26H,7H2,(H,22,24)(H4,16,17,18,19,20,25)/b9-6-.
What are the key properties of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide?
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide has a molecular weight of 404.48 g/mol, XLogP of 0.37, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide is sourced from PubChem (CID 143047229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).