[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

C23H24FN6O7P — CID 174115802

IUPAC[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCC#N)OC1[C@@H](CO)OCC1(F)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H24FN6O7P/c1-2-10-35-38(33,36-11-6-9-25)37-19-17(12-31)34-13-23(19,24)30-15-28-18-20(26-14-27-21(18)30)29-22(32)16-7-4-3-5-8-16/h2-5,7-8,14-15,17,19,31H,1,6,10-13H2,(H,26,27,29,32)/t17-,19?,23?,38?/m1/s1
InChIKeyWTXSVDRMTXROTP-MWXKAQEDSA-N
MW546.45 g/mol
LogP2.72
Rot. Bonds12

About [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate

[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (PubChem CID 174115802) has the molecular formula C23H24FN6O7P and a molecular weight of 546.45 g/mol. Its IUPAC name is [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.

Molecular Properties

Compound Name[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
PubChem CID174115802
Molecular FormulaC23H24FN6O7P
Molecular Weight546.45 g/mol
Exact Mass546.14
IUPAC Name[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCC#N)OC1[C@@H](CO)OCC1(F)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H24FN6O7P/c1-2-10-35-38(33,36-11-6-9-25)37-19-17(12-31)34-13-23(19,24)30-15-28-18-20(26-14-27-21(18)30)29-22(32)16-7-4-3-5-8-16/h2-5,7-8,14-15,17,19,31H,1,6,10-13H2,(H,26,27,29,32)/t17-,19?,23?,38?/m1/s1
InChIKeyWTXSVDRMTXROTP-MWXKAQEDSA-N
XLogP2.72
TPSA170.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622090
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 142538795
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 163214002
[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174022995
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622092
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164736292

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The IUPAC name of [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate (CID 174115802) is [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate.
What is the SMILES notation for [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The canonical SMILES for [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCC#N)OC1[C@@H](CO)OCC1(F)n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
The InChIKey is WTXSVDRMTXROTP-MWXKAQEDSA-N. The full InChI is InChI=1S/C23H24FN6O7P/c1-2-10-35-38(33,36-11-6-9-25)37-19-17(12-31)34-13-23(19,24)30-15-28-18-20(26-14-27-21(18)30)29-22(32)16-7-4-3-5-8-16/h2-5,7-8,14-15,17,19,31H,1,6,10-13H2,(H,26,27,29,32)/t17-,19?,23?,38?/m1/s1.
What are the key properties of [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate?
[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate has a molecular weight of 546.45 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate is sourced from PubChem (CID 174115802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).