[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium

C17H14FN4O7P — CID 10626822

IUPAC[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
SMILESO=C(Oc1nc(F)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C17H14FN4O7P/c18-17-20-14-13(15(21-17)28-16(24)9-4-2-1-3-5-9)19-8-22(14)12-6-10(29-30(25)26)11(7-23)27-12/h1-5,8,10-12,23H,6-7H2/t10-,11+,12+/m0/s1
InChIKeyHFGJNNHXTMAQLQ-QJPTWQEYSA-N
MW436.29 g/mol
LogP0.87
Rot. Bonds6

About [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium

[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium (PubChem CID 10626822) has the molecular formula C17H14FN4O7P and a molecular weight of 436.29 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
PubChem CID10626822
Molecular FormulaC17H14FN4O7P
Molecular Weight436.29 g/mol
Exact Mass436.06
IUPAC Name[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
SMILESO=C(Oc1nc(F)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C17H14FN4O7P/c18-17-20-14-13(15(21-17)28-16(24)9-4-2-1-3-5-9)19-8-22(14)12-6-10(29-30(25)26)11(7-23)27-12/h1-5,8,10-12,23H,6-7H2/t10-,11+,12+/m0/s1
InChIKeyHFGJNNHXTMAQLQ-QJPTWQEYSA-N
XLogP0.87
TPSA148.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
CID 10581218
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate
CID 18646878
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-2-yl]methanol
CID 57318996
[9-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]oxy-2-fluoropurin-6-yl] benzoate
CID 100992042
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The IUPAC name of [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium (CID 10626822) is [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium.
What is the SMILES notation for [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The canonical SMILES for [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium is O=C(Oc1nc(F)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The InChIKey is HFGJNNHXTMAQLQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H14FN4O7P/c18-17-20-14-13(15(21-17)28-16(24)9-4-2-1-3-5-9)19-8-22(14)12-6-10(29-30(25)26)11(7-23)27-12/h1-5,8,10-12,23H,6-7H2/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium has a molecular weight of 436.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium is sourced from PubChem (CID 10626822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).