[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium

C22H23FN4O5P+ — CID 169293120

IUPAC[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium
SMILESO=C(c1ccccc1)N1CCCc2cn([C@@H]3C[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23
InChIInChI=1S/C22H22FN4O5P/c23-18-16(9-15(11-28)19(18)32-33(30)31)27-10-14-7-4-8-26(20-17(14)21(27)25-12-24-20)22(29)13-5-2-1-3-6-13/h1-3,5-6,10,12,15-16,18-19,28H,4,7-9,11H2/p+1/t15-,16-,18+,19-/m1/s1
InChIKeyLGMPSSWLROCGOL-ZAWLATJESA-O
MW473.42 g/mol
LogP2.95
Rot. Bonds5

About [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium

[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium (PubChem CID 169293120) has the molecular formula C22H23FN4O5P+ and a molecular weight of 473.42 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium
PubChem CID169293120
Molecular FormulaC22H23FN4O5P+
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium
SMILESO=C(c1ccccc1)N1CCCc2cn([C@@H]3C[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23
InChIInChI=1S/C22H22FN4O5P/c23-18-16(9-15(11-28)19(18)32-33(30)31)27-10-14-7-4-8-26(20-17(14)21(27)25-12-24-20)22(29)13-5-2-1-3-6-13/h1-3,5-6,10,12,15-16,18-19,28H,4,7-9,11H2/p+1/t15-,16-,18+,19-/m1/s1
InChIKeyLGMPSSWLROCGOL-ZAWLATJESA-O
XLogP2.95
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium (CID 169293120) is [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium is O=C(c1ccccc1)N1CCCc2cn([C@@H]3C[C@H](CO)[C@@H](O[P+](=O)O)[C@H]3F)c3ncnc1c23.
What is the InChIKey of [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium?
The InChIKey is LGMPSSWLROCGOL-ZAWLATJESA-O. The full InChI is InChI=1S/C22H22FN4O5P/c23-18-16(9-15(11-28)19(18)32-33(30)31)27-10-14-7-4-8-26(20-17(14)21(27)25-12-24-20)22(29)13-5-2-1-3-6-13/h1-3,5-6,10,12,15-16,18-19,28H,4,7-9,11H2/p+1/t15-,16-,18+,19-/m1/s1.
What are the key properties of [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium?
[(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium has a molecular weight of 473.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-3-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2-fluoro-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 169293120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).