N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C44H39N6O10PS — CID 10855102

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]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)Oc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H39N6O10PS/c1-55-34-19-13-31(14-20-34)44(30-11-7-4-8-12-30,32-15-21-35(56-2)22-16-32)57-26-38-37(60-61(54,62)59-36-23-17-33(18-24-36)50(52)53)25-39(58-38)49-28-47-40-41(45-27-46-42(40)49)48-43(51)29-9-5-3-6-10-29/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,54,62)(H,45,46,48,51)/t37-,38+,39+,61?/m0/s1
InChIKeyKLPXPDYOLBKJJJ-AYWNMRARSA-N
MW874.87 g/mol
LogP7.98
Rot. Bonds16

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10855102) has the molecular formula C44H39N6O10PS and a molecular weight of 874.87 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID10855102
Molecular FormulaC44H39N6O10PS
Molecular Weight874.87 g/mol
Exact Mass874.22
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]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)Oc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H39N6O10PS/c1-55-34-19-13-31(14-20-34)44(30-11-7-4-8-12-30,32-15-21-35(56-2)22-16-32)57-26-38-37(60-61(54,62)59-36-23-17-33(18-24-36)50(52)53)25-39(58-38)49-28-47-40-41(45-27-46-42(40)49)48-43(51)29-9-5-3-6-10-29/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,54,62)(H,45,46,48,51)/t37-,38+,39+,61?/m0/s1
InChIKeyKLPXPDYOLBKJJJ-AYWNMRARSA-N
XLogP7.98
TPSA191.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.87
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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] 2-cyanoethyl hydrogen phosphate
CID 11216542
[(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,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
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
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
[(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,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
CID 10985850
[(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
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 134885897
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of 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) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]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-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]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)Oc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is KLPXPDYOLBKJJJ-AYWNMRARSA-N. The full InChI is InChI=1S/C44H39N6O10PS/c1-55-34-19-13-31(14-20-34)44(30-11-7-4-8-12-30,32-15-21-35(56-2)22-16-32)57-26-38-37(60-61(54,62)59-36-23-17-33(18-24-36)50(52)53)25-39(58-38)49-28-47-40-41(45-27-46-42(40)49)48-43(51)29-9-5-3-6-10-29/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,54,62)(H,45,46,48,51)/t37-,38+,39+,61?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 874.87 g/mol, XLogP of 7.98, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10855102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).