[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate

C50H45N10O13PS — CID 59637469

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCO[C@H]1[C@@H](OP(=S)(OC)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C50H45N10O13PS/c1-66-37-33(23-61)69-48(60-28-56-36-42(52-26-54-44(36)60)58-46(63)30-17-9-4-10-18-30)40(37)73-74(75,67-2)68-24-34-38(71-49(64)31-19-11-5-12-20-31)39(72-50(65)32-21-13-6-14-22-32)47(70-34)59-27-55-35-41(51-25-53-43(35)59)57-45(62)29-15-7-3-8-16-29/h3-22,25-28,33-34,37-40,47-48,61H,23-24H2,1-2H3,(H,51,53,57,62)(H,52,54,58,63)/t33-,34-,37-,38-,39-,40-,47-,48-,74?/m1/s1
InChIKeyTWMPIZQMKROMMA-GDBGBVHWSA-N
MW1057.01 g/mol
LogP5.70
Rot. Bonds18

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate (PubChem CID 59637469) has the molecular formula C50H45N10O13PS and a molecular weight of 1057.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
PubChem CID59637469
Molecular FormulaC50H45N10O13PS
Molecular Weight1057.01 g/mol
Exact Mass1056.26
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCO[C@H]1[C@@H](OP(=S)(OC)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C50H45N10O13PS/c1-66-37-33(23-61)69-48(60-28-56-36-42(52-26-54-44(36)60)58-46(63)30-17-9-4-10-18-30)40(37)73-74(75,67-2)68-24-34-38(71-49(64)31-19-11-5-12-20-31)39(72-50(65)32-21-13-6-14-22-32)47(70-34)59-27-55-35-41(51-25-53-43(35)59)57-45(62)29-15-7-3-8-16-29/h3-22,25-28,33-34,37-40,47-48,61H,23-24H2,1-2H3,(H,51,53,57,62)(H,52,54,58,63)/t33-,34-,37-,38-,39-,40-,47-,48-,74?/m1/s1
InChIKeyTWMPIZQMKROMMA-GDBGBVHWSA-N
XLogP5.70
TPSA273.61 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.01
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate with MolForge

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Related Compounds

3'-O-(N-Methylanthraniloyl) ATP
CID 123756
BzATP
CID 115205
Adenosine 5'-(trihydrogen diphosphate), 3'-(2-(methylamino)benzoate)
CID 2826726
N(6)-benzoyl-cyclic AMP
CID 3036904
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl] phosphate
CID 72200009
4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
CID 155694834
5'-Benzoylphosphoadenosine
CID 441016
5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
CID 44517657
Benzamide adenine nucleotide
CID 158378
[5-[6-(Dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 3291948
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoylselenophen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10652408
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-phenylbenzoate
CID 44353592

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate (CID 59637469) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate is CO[C@H]1[C@@H](OP(=S)(OC)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The InChIKey is TWMPIZQMKROMMA-GDBGBVHWSA-N. The full InChI is InChI=1S/C50H45N10O13PS/c1-66-37-33(23-61)69-48(60-28-56-36-42(52-26-54-44(36)60)58-46(63)30-17-9-4-10-18-30)40(37)73-74(75,67-2)68-24-34-38(71-49(64)31-19-11-5-12-20-31)39(72-50(65)32-21-13-6-14-22-32)47(70-34)59-27-55-35-41(51-25-53-43(35)59)57-45(62)29-15-7-3-8-16-29/h3-22,25-28,33-34,37-40,47-48,61H,23-24H2,1-2H3,(H,51,53,57,62)(H,52,54,58,63)/t33-,34-,37-,38-,39-,40-,47-,48-,74?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate has a molecular weight of 1057.01 g/mol, XLogP of 5.70, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 59637469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).