N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C45H40Cl2N5O7PS2 — CID 102593616

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(=S)SCc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H40Cl2N5O7PS2/c1-55-35-19-14-32(15-20-35)45(31-11-7-4-8-12-31,33-16-21-36(56-2)22-17-33)57-25-39-38(59-60(54,61)62-26-30-13-18-34(46)23-37(30)47)24-40(58-39)52-28-50-41-42(48-27-49-43(41)52)51-44(53)29-9-5-3-6-10-29/h3-23,27-28,38-40H,24-26H2,1-2H3,(H,54,61)(H,48,49,51,53)/t38-,39+,40+,60?/m0/s1
InChIKeyGXQLWKWLYQEVIS-ZRZOLQFJSA-N
MW928.86 g/mol
LogP10.23
Rot. Bonds16

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 102593616) has the molecular formula C45H40Cl2N5O7PS2 and a molecular weight of 928.86 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID102593616
Molecular FormulaC45H40Cl2N5O7PS2
Molecular Weight928.86 g/mol
Exact Mass927.15
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(=S)SCc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H40Cl2N5O7PS2/c1-55-35-19-14-32(15-20-35)45(31-11-7-4-8-12-31,33-16-21-36(56-2)22-17-33)57-25-39-38(59-60(54,61)62-26-30-13-18-34(46)23-37(30)47)24-40(58-39)52-28-50-41-42(48-27-49-43(41)52)51-44(53)29-9-5-3-6-10-29/h3-23,27-28,38-40H,24-26H2,1-2H3,(H,54,61)(H,48,49,51,53)/t38-,39+,40+,60?/m0/s1
InChIKeyGXQLWKWLYQEVIS-ZRZOLQFJSA-N
XLogP10.23
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.86
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10855102
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101040279
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 102593616) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(O)(=S)SCc2ccc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is GXQLWKWLYQEVIS-ZRZOLQFJSA-N. The full InChI is InChI=1S/C45H40Cl2N5O7PS2/c1-55-35-19-14-32(15-20-35)45(31-11-7-4-8-12-31,33-16-21-36(56-2)22-17-33)57-25-39-38(59-60(54,61)62-26-30-13-18-34(46)23-37(30)47)24-40(58-39)52-28-50-41-42(48-27-49-43(41)52)51-44(53)29-9-5-3-6-10-29/h3-23,27-28,38-40H,24-26H2,1-2H3,(H,54,61)(H,48,49,51,53)/t38-,39+,40+,60?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 928.86 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2,4-dichlorophenyl)methylsulfanyl-hydroxyphosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 102593616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).