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

C36H44ClN11O16P3+ — CID 160674480

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

[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 160674480) has the molecular formula C36H44ClN11O16P3+ and a molecular weight of 1015.18 g/mol. Its IUPAC name is [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 160674480
• Molecular Formula: C36H44ClN11O16P3+
• Molecular Weight: 1015.18 g/mol
• Exact Mass: 1014.19
• IUPAC Name: [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2CN(Cc3ccccc3)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C36H43ClN11O16P3/c1-20-27-31(42-35(38)41-20)47(18-40-27)34-30(50)29(49)25(62-34)17-60-66(54,55)64-67(56,57)63-65(52,53)59-16-24-14-45(13-21-5-3-2-4-6-21)15-26(61-24)48-19-46(28-32(48)43-36(39)44-33(28)51)11-12-58-23-9-7-22(37)8-10-23/h2-10,18-19,24-26,29-30,34,49-50H,1,11-17H2,(H8-,38,39,41,42,43,44,51,52,53,54,55,56,57)/p+1/t24-,25?,26?,29+,30+,34+/m0/s1
• InChIKey: NKLYSMJAVQJQEL-HRVRCWGCSA-O
• XLogP: 1.13
• TPSA: 369.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.18
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 160674480) is [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is C=C1NC(N)=Nc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2CN(Cc3ccccc3)CC([n+]3cn(CCOc4ccc(Cl)cc4)c4c(=O)[nH]c(N)nc43)O2)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is NKLYSMJAVQJQEL-HRVRCWGCSA-O. The full InChI is InChI=1S/C36H43ClN11O16P3/c1-20-27-31(42-35(38)41-20)47(18-40-27)34-30(50)29(49)25(62-34)17-60-66(54,55)64-67(56,57)63-65(52,53)59-16-24-14-45(13-21-5-3-2-4-6-21)15-26(61-24)48-19-46(28-32(48)43-36(39)44-33(28)51)11-12-58-23-9-7-22(37)8-10-23/h2-10,18-19,24-26,29-30,34,49-50H,1,11-17H2,(H8-,38,39,41,42,43,44,51,52,53,54,55,56,57)/p+1/t24-,25?,26?,29+,30+,34+/m0/s1.

What are the key properties of [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1015.18 g/mol, XLogP of 1.13, 18 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(3S,4R,5R)-5-(2-amino-6-methylidene-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 160674480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).