[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate

C79H76N9O17P — CID 177416007

IUPAC[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COP(=O)(OCCCCCCNc1cccc2c1C(=O)c1ccccc1C2=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C79H76N9O17P/c1-4-55(89)43-69(90)104-62-44-67(87-41-39-66(85-78(87)95)84-76(93)50-21-10-7-11-22-50)103-65(62)47-101-106(96,100-42-19-6-5-18-40-80-61-30-20-29-60-70(61)73(92)59-28-17-16-27-58(59)72(60)91)105-63-45-68(88-49-83-71-74(81-48-82-75(71)88)86-77(94)51-23-12-8-13-24-51)102-64(63)46-99-79(52-25-14-9-15-26-52,53-31-35-56(97-2)36-32-53)54-33-37-57(98-3)38-34-54/h7-17,20-39,41,48-49,62-65,67-68,80H,4-6,18-19,40,42-47H2,1-3H3,(H,81,82,86,94)(H,84,85,93,95)/t62-,63-,64+,65?,67+,68+,106?/m0/s1
InChIKeyWMSPVKJRMZIVIR-PPICBJFDSA-N
MW1454.50 g/mol
LogP12.44
Rot. Bonds32

About [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate

[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate (PubChem CID 177416007) has the molecular formula C79H76N9O17P and a molecular weight of 1454.50 g/mol. Its IUPAC name is [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate.

Molecular Properties

Compound Name[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate
PubChem CID177416007
Molecular FormulaC79H76N9O17P
Molecular Weight1454.50 g/mol
Exact Mass1453.51
IUPAC Name[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COP(=O)(OCCCCCCNc1cccc2c1C(=O)c1ccccc1C2=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C79H76N9O17P/c1-4-55(89)43-69(90)104-62-44-67(87-41-39-66(85-78(87)95)84-76(93)50-21-10-7-11-22-50)103-65(62)47-101-106(96,100-42-19-6-5-18-40-80-61-30-20-29-60-70(61)73(92)59-28-17-16-27-58(59)72(60)91)105-63-45-68(88-49-83-71-74(81-48-82-75(71)88)86-77(94)51-23-12-8-13-24-51)102-64(63)46-99-79(52-25-14-9-15-26-52,53-31-35-56(97-2)36-32-53)54-33-37-57(98-3)38-34-54/h7-17,20-39,41,48-49,62-65,67-68,80H,4-6,18-19,40,42-47H2,1-3H3,(H,81,82,86,94)(H,84,85,93,95)/t62-,63-,64+,65?,67+,68+,106?/m0/s1
InChIKeyWMSPVKJRMZIVIR-PPICBJFDSA-N
XLogP12.44
TPSA317.14 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.50
LogP ≤ 512.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-[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
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-[1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 134977876
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-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
CID 135981789
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate;N,N-diethylethanamine
CID 131954733

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate?
The IUPAC name of [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate (CID 177416007) is [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate.
What is the SMILES notation for [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate?
The canonical SMILES for [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate is CCC(=O)CC(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COP(=O)(OCCCCCCNc1cccc2c1C(=O)c1ccccc1C2=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate?
The InChIKey is WMSPVKJRMZIVIR-PPICBJFDSA-N. The full InChI is InChI=1S/C79H76N9O17P/c1-4-55(89)43-69(90)104-62-44-67(87-41-39-66(85-78(87)95)84-76(93)50-21-10-7-11-22-50)103-65(62)47-101-106(96,100-42-19-6-5-18-40-80-61-30-20-29-60-70(61)73(92)59-28-17-16-27-58(59)72(60)91)105-63-45-68(88-49-83-71-74(81-48-82-75(71)88)86-77(94)51-23-12-8-13-24-51)102-64(63)46-99-79(52-25-14-9-15-26-52,53-31-35-56(97-2)36-32-53)54-33-37-57(98-3)38-34-54/h7-17,20-39,41,48-49,62-65,67-68,80H,4-6,18-19,40,42-47H2,1-3H3,(H,81,82,86,94)(H,84,85,93,95)/t62-,63-,64+,65?,67+,68+,106?/m0/s1.
What are the key properties of [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate?
[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate has a molecular weight of 1454.50 g/mol, XLogP of 12.44, 32 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate is sourced from PubChem (CID 177416007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).