7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

C16H17FN6O4 — CID 7367860

IUPAC7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(F)cc1)n2C[C@H](O)CO
InChIInChI=1S/C16H17FN6O4/c1-22-13-12(14(26)20-16(22)27)23(7-11(25)8-24)15(19-13)21-18-6-9-2-4-10(17)5-3-9/h2-6,11,24-25H,7-8H2,1H3,(H,19,21)(H,20,26,27)/b18-6-/t11-/m0/s1
InChIKeyUXXZPZMYBIGQEB-XKRMMWHISA-N
MW376.35 g/mol
LogP-0.64
Rot. Bonds6

About 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 7367860) has the molecular formula C16H17FN6O4 and a molecular weight of 376.35 g/mol. Its IUPAC name is 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID7367860
Molecular FormulaC16H17FN6O4
Molecular Weight376.35 g/mol
Exact Mass376.13
IUPAC Name7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(F)cc1)n2C[C@H](O)CO
InChIInChI=1S/C16H17FN6O4/c1-22-13-12(14(26)20-16(22)27)23(7-11(25)8-24)15(19-13)21-18-6-9-2-4-10(17)5-3-9/h2-6,11,24-25H,7-8H2,1H3,(H,19,21)(H,20,26,27)/b18-6-/t11-/m0/s1
InChIKeyUXXZPZMYBIGQEB-XKRMMWHISA-N
XLogP-0.64
TPSA137.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 92956138
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 93007767
7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 7367860) is 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(F)cc1)n2C[C@H](O)CO.
What is the InChIKey of 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is UXXZPZMYBIGQEB-XKRMMWHISA-N. The full InChI is InChI=1S/C16H17FN6O4/c1-22-13-12(14(26)20-16(22)27)23(7-11(25)8-24)15(19-13)21-18-6-9-2-4-10(17)5-3-9/h2-6,11,24-25H,7-8H2,1H3,(H,19,21)(H,20,26,27)/b18-6-/t11-/m0/s1.
What are the key properties of 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 376.35 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 7367860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).