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

C36H37F2N11O11P2S2 — CID 137167763

IUPACN-[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
SMILESC=CCOP(=S)(OCCC#N)O[C@@H]1C(COP(=S)(OCCC#N)O[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F
InChIInChI=1S/C36H37F2N11O11P2S2/c1-2-12-53-61(63,54-13-6-10-39)60-29-23(58-36(25(29)38)48-19-45-26-30(41-17-42-31(26)48)47-33(51)21-8-4-3-5-9-21)16-56-62(64,55-14-7-11-40)59-28-22(15-50)57-35(24(28)37)49-20-46-27-32(49)43-18-44-34(27)52/h2-5,8-9,17-20,22-25,28-29,35-36,50H,1,6-7,12-16H2,(H,43,44,52)(H,41,42,47,51)/t22?,23?,24-,25-,28-,29-,35?,36?,61?,62?/m1/s1
InChIKeyLSEOBGXYLXHGEF-NNKHKPBGSA-N
MW963.84 g/mol
LogP3.97
Rot. Bonds21

About 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

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 (PubChem CID 137167763) has the molecular formula C36H37F2N11O11P2S2 and a molecular weight of 963.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137167763
Molecular FormulaC36H37F2N11O11P2S2
Molecular Weight963.84 g/mol
Exact Mass963.16
IUPAC NameN-[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
SMILESC=CCOP(=S)(OCCC#N)O[C@@H]1C(COP(=S)(OCCC#N)O[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F
InChIInChI=1S/C36H37F2N11O11P2S2/c1-2-12-53-61(63,54-13-6-10-39)60-29-23(58-36(25(29)38)48-19-45-26-30(41-17-42-31(26)48)47-33(51)21-8-4-3-5-9-21)16-56-62(64,55-14-7-11-40)59-28-22(15-50)57-35(24(28)37)49-20-46-27-32(49)43-18-44-34(27)52/h2-5,8-9,17-20,22-25,28-29,35-36,50H,1,6-7,12-16H2,(H,43,44,52)(H,41,42,47,51)/t22?,23?,24-,25-,28-,29-,35?,36?,61?,62?/m1/s1
InChIKeyLSEOBGXYLXHGEF-NNKHKPBGSA-N
XLogP3.97
TPSA277.92 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.84
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}

Analyze 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 with MolForge

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Related Compounds

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(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
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
[(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
[(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-[(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,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
CID 139415915
[(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(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile
CID 146383052
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-(7-oxo-6H-imidazo[4,5-d]pyridazin-3-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 140856535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOP(=S)(OCCC#N)O[C@@H]1C(COP(=S)(OCCC#N)O[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is LSEOBGXYLXHGEF-NNKHKPBGSA-N. The full InChI is InChI=1S/C36H37F2N11O11P2S2/c1-2-12-53-61(63,54-13-6-10-39)60-29-23(58-36(25(29)38)48-19-45-26-30(41-17-42-31(26)48)47-33(51)21-8-4-3-5-9-21)16-56-62(64,55-14-7-11-40)59-28-22(15-50)57-35(24(28)37)49-20-46-27-32(49)43-18-44-34(27)52/h2-5,8-9,17-20,22-25,28-29,35-36,50H,1,6-7,12-16H2,(H,43,44,52)(H,41,42,47,51)/t22?,23?,24-,25-,28-,29-,35?,36?,61?,62?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 963.84 g/mol, XLogP of 3.97, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137167763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).