[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite

C19H15ClFN5OS — CID 136613786

IUPAC[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
SMILES[H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12
InChIInChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-
InChIKeyXQLUSUUDFHIURX-XLNRJJMWSA-N
MW415.88 g/mol
LogP4.55
Rot. Bonds6

About [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite

[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite (PubChem CID 136613786) has the molecular formula C19H15ClFN5OS and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
PubChem CID136613786
Molecular FormulaC19H15ClFN5OS
Molecular Weight415.88 g/mol
Exact Mass415.07
IUPAC Name[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
SMILES[H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12
InChIInChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-
InChIKeyXQLUSUUDFHIURX-XLNRJJMWSA-N
XLogP4.55
TPSA79.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The IUPAC name of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite (CID 136613786) is [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite.
What is the SMILES notation for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The canonical SMILES for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite is [H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12.
What is the InChIKey of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The InChIKey is XQLUSUUDFHIURX-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-.
What are the key properties of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite has a molecular weight of 415.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite is sourced from PubChem (CID 136613786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).