[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C38H48ClN11O19P3+ — CID 137192381

IUPAC[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3CN(Cc4ccccc4)C[C@H]([n+]4cn(CCOc5ccc(Cl)cc5)c5c(=O)[nH]c(N)nc54)O3)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C38H47ClN11O19P3/c39-22-6-8-23(9-7-22)62-11-10-48-20-50(33-29(48)35(54)46-38(41)44-33)27-14-47(12-21-4-2-1-3-5-21)13-24(67-27)15-63-71(58,59)64-16-25(69-70(55,56)57)17-65-72(60,61)66-18-26-30(51)31(52)36(68-26)49-19-42-28-32(49)43-37(40)45-34(28)53/h1-9,19-20,24-27,30-31,36,51-52H,10-18H2,(H9-,40,41,43,44,45,46,53,54,55,56,57,58,59,60,61)/p+1/t24-,25?,26+,27+,30+,31+,36+/m0/s1
InChIKeyXAAMDZMPNLSNOX-CEIDEQFHSA-O
MW1091.23 g/mol
LogP-0.19
Rot. Bonds22

About [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137192381) has the molecular formula C38H48ClN11O19P3+ and a molecular weight of 1091.23 g/mol. Its IUPAC name is [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID137192381
Molecular FormulaC38H48ClN11O19P3+
Molecular Weight1091.23 g/mol
Exact Mass1090.20
IUPAC Name[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3CN(Cc4ccccc4)C[C@H]([n+]4cn(CCOc5ccc(Cl)cc5)c5c(=O)[nH]c(N)nc54)O3)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C38H47ClN11O19P3/c39-22-6-8-23(9-7-22)62-11-10-48-20-50(33-29(48)35(54)46-38(41)44-33)27-14-47(12-21-4-2-1-3-5-21)13-24(67-27)15-63-71(58,59)64-16-25(69-70(55,56)57)17-65-72(60,61)66-18-26-30(51)31(52)36(68-26)49-19-42-28-32(49)43-37(40)45-34(28)53/h1-9,19-20,24-27,30-31,36,51-52H,10-18H2,(H9-,40,41,43,44,45,46,53,54,55,56,57,58,59,60,61)/p+1/t24-,25?,26+,27+,30+,31+,36+/m0/s1
InChIKeyXAAMDZMPNLSNOX-CEIDEQFHSA-O
XLogP-0.19
TPSA419.84 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137192381) is [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H]3CN(Cc4ccccc4)C[C@H]([n+]4cn(CCOc5ccc(Cl)cc5)c5c(=O)[nH]c(N)nc54)O3)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is XAAMDZMPNLSNOX-CEIDEQFHSA-O. The full InChI is InChI=1S/C38H47ClN11O19P3/c39-22-6-8-23(9-7-22)62-11-10-48-20-50(33-29(48)35(54)46-38(41)44-33)27-14-47(12-21-4-2-1-3-5-21)13-24(67-27)15-63-71(58,59)64-16-25(69-70(55,56)57)17-65-72(60,61)66-18-26-30(51)31(52)36(68-26)49-19-42-28-32(49)43-37(40)45-34(28)53/h1-9,19-20,24-27,30-31,36,51-52H,10-18H2,(H9-,40,41,43,44,45,46,53,54,55,56,57,58,59,60,61)/p+1/t24-,25?,26+,27+,30+,31+,36+/m0/s1.
What are the key properties of [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1091.23 g/mol, XLogP of -0.19, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137192381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).