[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium

C18H16FN5O4P+ — CID 118246335

IUPAC[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium
SMILESC[P+](=O)COC1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C18H15FN5O4P/c1-29(26)10-27-13-7-12(19)18(28-13)24-9-22-14-15(20-8-21-16(14)24)23-17(25)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3/p+1/t13?,18-/m1/s1
InChIKeyUZEBCAMPGQROLE-PQJIZZRHSA-O
MW416.33 g/mol
LogP3.22
Rot. Bonds6

About [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium

[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium (PubChem CID 118246335) has the molecular formula C18H16FN5O4P+ and a molecular weight of 416.33 g/mol. Its IUPAC name is [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium
PubChem CID118246335
Molecular FormulaC18H16FN5O4P+
Molecular Weight416.33 g/mol
Exact Mass416.09
IUPAC Name[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium
SMILESC[P+](=O)COC1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C18H15FN5O4P/c1-29(26)10-27-13-7-12(19)18(28-13)24-9-22-14-15(20-8-21-16(14)24)23-17(25)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3/p+1/t13?,18-/m1/s1
InChIKeyUZEBCAMPGQROLE-PQJIZZRHSA-O
XLogP3.22
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium with MolForge

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Launch Full Analysis

Related Compounds

N-[9-[(2R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-2,5-dihydrofuran-2-yl]purin-6-yl]benzamide
CID 71036670
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4R,5R)-5-(dimethylphosphorylmethoxy)-3-fluoro-4-iodooxolan-2-yl]purin-6-yl]benzamide
CID 89211495
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium?
The IUPAC name of [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium (CID 118246335) is [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium.
What is the SMILES notation for [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium?
The canonical SMILES for [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium is C[P+](=O)COC1C=C(F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium?
The InChIKey is UZEBCAMPGQROLE-PQJIZZRHSA-O. The full InChI is InChI=1S/C18H15FN5O4P/c1-29(26)10-27-13-7-12(19)18(28-13)24-9-22-14-15(20-8-21-16(14)24)23-17(25)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3/p+1/t13?,18-/m1/s1.
What are the key properties of [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium?
[(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium has a molecular weight of 416.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-methyl-oxophosphanium is sourced from PubChem (CID 118246335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).