[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid

C36H42N15O18P3S — CID 90663920

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2C[C@@H](COS(=O)(=O)OP(=O)(O)c3ccccc3)O[C@H]2n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C36H42N15O18P3S/c37-29-26-32(43-12-40-29)49(15-46-26)25-8-21(52)24(66-25)11-62-72(57,58)68-22-6-18(64-35(22)50-16-47-27-30(38)41-13-44-33(27)50)9-61-71(55,56)67-23-7-19(65-36(23)51-17-48-28-31(39)42-14-45-34(28)51)10-63-73(59,60)69-70(53,54)20-4-2-1-3-5-20/h1-5,12-19,21-25,35-36,52H,6-11H2,(H,53,54)(H,55,56)(H,57,58)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)/t18-,19-,21-,22+,23+,24+,25+,35+,36+/m0/s1
InChIKeySWBAYQFQCDUFED-NAXZGXKHSA-N
MW1097.81 g/mol
LogP0.27
Rot. Bonds19

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid (PubChem CID 90663920) has the molecular formula C36H42N15O18P3S and a molecular weight of 1097.81 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid
PubChem CID90663920
Molecular FormulaC36H42N15O18P3S
Molecular Weight1097.81 g/mol
Exact Mass1097.18
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2C[C@@H](COS(=O)(=O)OP(=O)(O)c3ccccc3)O[C@H]2n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C36H42N15O18P3S/c37-29-26-32(43-12-40-29)49(15-46-26)25-8-21(52)24(66-25)11-62-72(57,58)68-22-6-18(64-35(22)50-16-47-27-30(38)41-13-44-33(27)50)9-61-71(55,56)67-23-7-19(65-36(23)51-17-48-28-31(39)42-14-45-34(28)51)10-63-73(59,60)69-70(53,54)20-4-2-1-3-5-20/h1-5,12-19,21-25,35-36,52H,6-11H2,(H,53,54)(H,55,56)(H,57,58)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)/t18-,19-,21-,22+,23+,24+,25+,35+,36+/m0/s1
InChIKeySWBAYQFQCDUFED-NAXZGXKHSA-N
XLogP0.27
TPSA458.20 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.81
LogP ≤ 50.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid (CID 90663920) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2C[C@@H](COS(=O)(=O)OP(=O)(O)c3ccccc3)O[C@H]2n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid?
The InChIKey is SWBAYQFQCDUFED-NAXZGXKHSA-N. The full InChI is InChI=1S/C36H42N15O18P3S/c37-29-26-32(43-12-40-29)49(15-46-26)25-8-21(52)24(66-25)11-62-72(57,58)68-22-6-18(64-35(22)50-16-47-27-30(38)41-13-44-33(27)50)9-61-71(55,56)67-23-7-19(65-36(23)51-17-48-28-31(39)42-14-45-34(28)51)10-63-73(59,60)69-70(53,54)20-4-2-1-3-5-20/h1-5,12-19,21-25,35-36,52H,6-11H2,(H,53,54)(H,55,56)(H,57,58)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)/t18-,19-,21-,22+,23+,24+,25+,35+,36+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid has a molecular weight of 1097.81 g/mol, XLogP of 0.27, 19 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxysulfonyloxy-phenylphosphinic acid is sourced from PubChem (CID 90663920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).