[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid

C21H21ClN5O5P — CID 159481436

IUPAC[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C21H21ClN5O5P/c22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26/h1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28)/t14-,17+/m1/s1
InChIKeyXKVODUQMWFKNME-PBHICJAKSA-N
MW489.86 g/mol
LogP3.42
Rot. Bonds9

About [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid

[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid (PubChem CID 159481436) has the molecular formula C21H21ClN5O5P and a molecular weight of 489.86 g/mol. Its IUPAC name is [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid
PubChem CID159481436
Molecular FormulaC21H21ClN5O5P
Molecular Weight489.86 g/mol
Exact Mass489.10
IUPAC Name[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C21H21ClN5O5P/c22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26/h1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28)/t14-,17+/m1/s1
InChIKeyXKVODUQMWFKNME-PBHICJAKSA-N
XLogP3.42
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid?
The IUPAC name of [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid (CID 159481436) is [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid.
What is the SMILES notation for [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid?
The canonical SMILES for [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid is O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12.
What is the InChIKey of [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid?
The InChIKey is XKVODUQMWFKNME-PBHICJAKSA-N. The full InChI is InChI=1S/C21H21ClN5O5P/c22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26/h1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28)/t14-,17+/m1/s1.
What are the key properties of [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid?
[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid has a molecular weight of 489.86 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 159481436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).