[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite

C53H51N8O13P — CID 177486569

IUPAC[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)C[C@@H]2OP(O)OC[C@H]2O[C@@H](n3ccc(Oc4ccc([N+](=O)[O-])cc4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H51N8O13P/c1-67-39-19-13-36(14-20-39)53(35-11-7-4-8-12-35,37-15-21-40(68-2)22-16-37)69-30-45-43(28-48(73-45)60-33-57-49-50(55-32-56-51(49)60)54-29-34-9-5-3-6-10-34)74-75(66)70-31-44-42(62)27-47(72-44)59-26-25-46(58-52(59)63)71-41-23-17-38(18-24-41)61(64)65/h3-26,32-33,42-45,47-48,62,66H,27-31H2,1-2H3,(H,54,55,56)/t42-,43-,44+,45+,47+,48+,75?/m0/s1
InChIKeyMGWKKZCTYQBRMY-NSNYVYRPSA-N
MW1039.01 g/mol
LogP7.98
Rot. Bonds21

About [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite

[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite (PubChem CID 177486569) has the molecular formula C53H51N8O13P and a molecular weight of 1039.01 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite
PubChem CID177486569
Molecular FormulaC53H51N8O13P
Molecular Weight1039.01 g/mol
Exact Mass1038.33
IUPAC Name[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)C[C@@H]2OP(O)OC[C@H]2O[C@@H](n3ccc(Oc4ccc([N+](=O)[O-])cc4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H51N8O13P/c1-67-39-19-13-36(14-20-39)53(35-11-7-4-8-12-35,37-15-21-40(68-2)22-16-37)69-30-45-43(28-48(73-45)60-33-57-49-50(55-32-56-51(49)60)54-29-34-9-5-3-6-10-34)74-75(66)70-31-44-42(62)27-47(72-44)59-26-25-46(58-52(59)63)71-41-23-17-38(18-24-41)61(64)65/h3-26,32-33,42-45,47-48,62,66H,27-31H2,1-2H3,(H,54,55,56)/t42-,43-,44+,45+,47+,48+,75?/m0/s1
InChIKeyMGWKKZCTYQBRMY-NSNYVYRPSA-N
XLogP7.98
TPSA247.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.01
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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'}

Analyze [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite with MolForge

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Related Compounds

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
N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 134897175
[(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate
CID 23257300
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]propanenitrile
CID 171320706
(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 15403874
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 140822394
2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
CID 140822380
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol
CID 101140615
[(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
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
CID 126564045

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite?
The IUPAC name of [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite (CID 177486569) is [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite.
What is the SMILES notation for [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite?
The canonical SMILES for [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)C[C@@H]2OP(O)OC[C@H]2O[C@@H](n3ccc(Oc4ccc([N+](=O)[O-])cc4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite?
The InChIKey is MGWKKZCTYQBRMY-NSNYVYRPSA-N. The full InChI is InChI=1S/C53H51N8O13P/c1-67-39-19-13-36(14-20-39)53(35-11-7-4-8-12-35,37-15-21-40(68-2)22-16-37)69-30-45-43(28-48(73-45)60-33-57-49-50(55-32-56-51(49)60)54-29-34-9-5-3-6-10-34)74-75(66)70-31-44-42(62)27-47(72-44)59-26-25-46(58-52(59)63)71-41-23-17-38(18-24-41)61(64)65/h3-26,32-33,42-45,47-48,62,66H,27-31H2,1-2H3,(H,54,55,56)/t42-,43-,44+,45+,47+,48+,75?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite?
[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite has a molecular weight of 1039.01 g/mol, XLogP of 7.98, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-[4-(4-nitrophenoxy)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphite is sourced from PubChem (CID 177486569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).