[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid

C43H52N15O20P3S — CID 59133650

IUPAC[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid
SMILESCOC1[C@@H](COP(=O)(O)SCCOC(=O)c2ccccc2)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ncnc42)O3)C1O
InChIInChI=1S/C43H52N15O20P3S/c1-68-29-23(13-72-81(66,67)82-11-10-70-42(61)21-6-3-2-4-7-21)75-41(58-20-55-26-35(46)49-17-52-38(26)58)31(29)78-79(62,63)71-12-22-27(59)30(40(74-22)57-19-54-25-34(45)48-16-51-37(25)57)77-80(64,65)73-14-43-8-5-9-69-32(43)28(60)39(76-43)56-18-53-24-33(44)47-15-50-36(24)56/h2-4,6-7,15-20,22-23,27-32,39-41,59-60H,5,8-14H2,1H3,(H,62,63)(H,64,65)(H,66,67)(H2,44,47,50)(H2,45,48,51)(H2,46,49,52)/t22-,23-,27?,28+,29?,30+,31+,32?,39-,40-,41-,43-/m1/s1
InChIKeyROYMEWMYWRBZAO-VWMLCJBZSA-N
MW1223.96 g/mol
LogP0.94
Rot. Bonds22

About [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid

[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid (PubChem CID 59133650) has the molecular formula C43H52N15O20P3S and a molecular weight of 1223.96 g/mol. Its IUPAC name is [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid
PubChem CID59133650
Molecular FormulaC43H52N15O20P3S
Molecular Weight1223.96 g/mol
Exact Mass1223.24
IUPAC Name[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid
SMILESCOC1[C@@H](COP(=O)(O)SCCOC(=O)c2ccccc2)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ncnc42)O3)C1O
InChIInChI=1S/C43H52N15O20P3S/c1-68-29-23(13-72-81(66,67)82-11-10-70-42(61)21-6-3-2-4-7-21)75-41(58-20-55-26-35(46)49-17-52-38(26)58)31(29)78-79(62,63)71-12-22-27(59)30(40(74-22)57-19-54-25-34(45)48-16-51-37(25)57)77-80(64,65)73-14-43-8-5-9-69-32(43)28(60)39(76-43)56-18-53-24-33(44)47-15-50-36(24)56/h2-4,6-7,15-20,22-23,27-32,39-41,59-60H,5,8-14H2,1H3,(H,62,63)(H,64,65)(H,66,67)(H2,44,47,50)(H2,45,48,51)(H2,46,49,52)/t22-,23-,27?,28+,29?,30+,31+,32?,39-,40-,41-,43-/m1/s1
InChIKeyROYMEWMYWRBZAO-VWMLCJBZSA-N
XLogP0.94
TPSA479.82 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.96
LogP ≤ 50.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid?
The IUPAC name of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid (CID 59133650) is [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid?
The canonical SMILES for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid is COC1[C@@H](COP(=O)(O)SCCOC(=O)c2ccccc2)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OP(=O)(O)OC[C@]23CCCOC2[C@H](O)[C@H](n2cnc4c(N)ncnc42)O3)C1O.
What is the InChIKey of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid?
The InChIKey is ROYMEWMYWRBZAO-VWMLCJBZSA-N. The full InChI is InChI=1S/C43H52N15O20P3S/c1-68-29-23(13-72-81(66,67)82-11-10-70-42(61)21-6-3-2-4-7-21)75-41(58-20-55-26-35(46)49-17-52-38(26)58)31(29)78-79(62,63)71-12-22-27(59)30(40(74-22)57-19-54-25-34(45)48-16-51-37(25)57)77-80(64,65)73-14-43-8-5-9-69-32(43)28(60)39(76-43)56-18-53-24-33(44)47-15-50-36(24)56/h2-4,6-7,15-20,22-23,27-32,39-41,59-60H,5,8-14H2,1H3,(H,62,63)(H,64,65)(H,66,67)(H2,44,47,50)(H2,45,48,51)(H2,46,49,52)/t22-,23-,27?,28+,29?,30+,31+,32?,39-,40-,41-,43-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid?
[(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid has a molecular weight of 1223.96 g/mol, XLogP of 0.94, 22 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-[[(2R,4S,5R)-4-[[(2R,3S,7aR)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3,3a,5,6,7-hexahydrofuro[3,2-b]pyran-7a-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-(2-benzoyloxyethylsulfanyl)phosphinic acid is sourced from PubChem (CID 59133650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).