[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate

C34H31ClFN10O10PS — CID 170925937

IUPAC[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2OC(=O)c2ccccc2)C1F
InChIInChI=1S/C34H31ClFN10O10PS/c35-34-42-26(37)21-29(44-34)46(14-40-21)31-20(36)24(18(11-47)53-31)56-57(51,58)52-12-19-25(55-33(50)17-9-5-2-6-10-17)23(48)32(54-19)45-15-41-22-27(38-13-39-28(22)45)43-30(49)16-7-3-1-4-8-16/h1-10,13-15,18-20,23-25,31-32,47-48H,11-12H2,(H,51,58)(H2,37,42,44)(H,38,39,43,49)/t18-,19-,20?,23?,24+,25+,31-,32-,57?/m1/s1
InChIKeySBMHDBRDKAGJPW-IXRSCJPLSA-N
MW857.17 g/mol
LogP2.48
Rot. Bonds12

About [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate

[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 170925937) has the molecular formula C34H31ClFN10O10PS and a molecular weight of 857.17 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate
PubChem CID170925937
Molecular FormulaC34H31ClFN10O10PS
Molecular Weight857.17 g/mol
Exact Mass856.14
IUPAC Name[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2OC(=O)c2ccccc2)C1F
InChIInChI=1S/C34H31ClFN10O10PS/c35-34-42-26(37)21-29(44-34)46(14-40-21)31-20(36)24(18(11-47)53-31)56-57(51,58)52-12-19-25(55-33(50)17-9-5-2-6-10-17)23(48)32(54-19)45-15-41-22-27(38-13-39-28(22)45)43-30(49)16-7-3-1-4-8-16/h1-10,13-15,18-20,23-25,31-32,47-48H,11-12H2,(H,51,58)(H2,37,42,44)(H,38,39,43,49)/t18-,19-,20?,23?,24+,25+,31-,32-,57?/m1/s1
InChIKeySBMHDBRDKAGJPW-IXRSCJPLSA-N
XLogP2.48
TPSA266.23 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.17
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-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,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate (CID 170925937) is [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(O)[C@H]2OC(=O)c2ccccc2)C1F.
What is the InChIKey of [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate?
The InChIKey is SBMHDBRDKAGJPW-IXRSCJPLSA-N. The full InChI is InChI=1S/C34H31ClFN10O10PS/c35-34-42-26(37)21-29(44-34)46(14-40-21)31-20(36)24(18(11-47)53-31)56-57(51,58)52-12-19-25(55-33(50)17-9-5-2-6-10-17)23(48)32(54-19)45-15-41-22-27(38-13-39-28(22)45)43-30(49)16-7-3-1-4-8-16/h1-10,13-15,18-20,23-25,31-32,47-48H,11-12H2,(H,51,58)(H2,37,42,44)(H,38,39,43,49)/t18-,19-,20?,23?,24+,25+,31-,32-,57?/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate?
[(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 857.17 g/mol, XLogP of 2.48, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 170925937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).