[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate

C24H26N5O13P3S — CID 11571241

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H26N5O13P3S/c25-21-18-22(27-12-26-21)29(13-28-18)23-20(40-24(31)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14)19(30)17(39-23)11-38-43(32,33)41-44(34,35)42-45(36,37)46/h1-9,12-13,17,19-20,23,30H,10-11H2,(H,32,33)(H,34,35)(H2,25,26,27)(H2,36,37,46)/t17-,19-,20-,23-/m1/s1
InChIKeyBEZRLHQSORYETC-ZDXOVATRSA-N
MW717.48 g/mol
LogP1.94
Rot. Bonds12

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate (PubChem CID 11571241) has the molecular formula C24H26N5O13P3S and a molecular weight of 717.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate
PubChem CID11571241
Molecular FormulaC24H26N5O13P3S
Molecular Weight717.48 g/mol
Exact Mass717.05
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H26N5O13P3S/c25-21-18-22(27-12-26-21)29(13-28-18)23-20(40-24(31)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14)19(30)17(39-23)11-38-43(32,33)41-44(34,35)42-45(36,37)46/h1-9,12-13,17,19-20,23,30H,10-11H2,(H,32,33)(H,34,35)(H2,25,26,27)(H2,36,37,46)/t17-,19-,20-,23-/m1/s1
InChIKeyBEZRLHQSORYETC-ZDXOVATRSA-N
XLogP1.94
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.48
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-(trifluoromethoxy)benzoate
CID 11635908
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 11678624
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10153823
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
CID 71308559
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate;methylsulfanylmethane
CID 90923587
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10533593
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate (CID 11571241) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1OC(=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate?
The InChIKey is BEZRLHQSORYETC-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H26N5O13P3S/c25-21-18-22(27-12-26-21)29(13-28-18)23-20(40-24(31)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14)19(30)17(39-23)11-38-43(32,33)41-44(34,35)42-45(36,37)46/h1-9,12-13,17,19-20,23,30H,10-11H2,(H,32,33)(H,34,35)(H2,25,26,27)(H2,36,37,46)/t17-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate has a molecular weight of 717.48 g/mol, XLogP of 1.94, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 4-benzylbenzoate is sourced from PubChem (CID 11571241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).