[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

C47H61N13O15P2S — CID 102333120

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(NCC/N=C/CCC/C=N/c6ccc(/N=C/CCC/C=N/CCS)cc6)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
InChIInChI=1S/C47H61N13O15P2S/c1-28-21-32-33(22-29(28)2)59(44-38(56-32)45(66)58-47(67)57-44)23-34(61)39(63)35(62)24-72-76(68,69)75-77(70,71)73-25-36-40(64)41(65)46(74-36)60-27-55-37-42(53-26-54-43(37)60)52-18-17-48-13-5-3-7-15-50-30-9-11-31(12-10-30)51-16-8-4-6-14-49-19-20-78/h9-16,21-22,26-27,34-36,39-41,46,61-65,78H,3-8,17-20,23-25H2,1-2H3,(H,68,69)(H,70,71)(H,52,53,54)(H,58,66,67)/b48-13+,49-14+,50-15+,51-16+/t34-,35+,36+,39-,40+,41+,46+/m0/s1
InChIKeySCPJSVQLXRWLTJ-HPTIFDFTSA-N
MW1142.10 g/mol
LogP2.92
Rot. Bonds29

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate (PubChem CID 102333120) has the molecular formula C47H61N13O15P2S and a molecular weight of 1142.10 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
PubChem CID102333120
Molecular FormulaC47H61N13O15P2S
Molecular Weight1142.10 g/mol
Exact Mass1141.36
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(NCC/N=C/CCC/C=N/c6ccc(/N=C/CCC/C=N/CCS)cc6)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
InChIInChI=1S/C47H61N13O15P2S/c1-28-21-32-33(22-29(28)2)59(44-38(56-32)45(66)58-47(67)57-44)23-34(61)39(63)35(62)24-72-76(68,69)75-77(70,71)73-25-36-40(64)41(65)46(74-36)60-27-55-37-42(53-26-54-43(37)60)52-18-17-48-13-5-3-7-15-50-30-9-11-31(12-10-30)51-16-8-4-6-14-49-19-20-78/h9-16,21-22,26-27,34-36,39-41,46,61-65,78H,3-8,17-20,23-25H2,1-2H3,(H,68,69)(H,70,71)(H,52,53,54)(H,58,66,67)/b48-13+,49-14+,50-15+,51-16+/t34-,35+,36+,39-,40+,41+,46+/m0/s1
InChIKeySCPJSVQLXRWLTJ-HPTIFDFTSA-N
XLogP2.92
TPSA398.38 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.10
LogP ≤ 52.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate with MolForge

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Related Compounds

Flavinadeninedinucleotidedisodium(FADdisodium)
CID 166176134
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 87381113
disodium;[[(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
CID 133124939
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[(2R,3R,4R)-4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxybutoxy]-hydroxyphosphoryl]oxyphosphinic acid
CID 42609809
[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 6398457
[[5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 163026009
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(7,8-dimethyl-2,4-dioxo-6-sulfanylidene-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 3035860
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] ethyl hydrogen phosphate;7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione;ethanol;ethyl phosphate;tris(10-(hydroxymethyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione);methanol;7,8,10-trimethylbenzo[g]pteridine-2,4-dione
CID 158209184
CID 136802754
CID 136802754
sodium [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 23666408
[[(2R,3S,4S)-5-[(4aS,10aR)-7,8-dimethyl-2,4-dioxo-1,4a,5,10a-tetrahydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44629463

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate (CID 102333120) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(NCC/N=C/CCC/C=N/c6ccc(/N=C/CCC/C=N/CCS)cc6)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?
The InChIKey is SCPJSVQLXRWLTJ-HPTIFDFTSA-N. The full InChI is InChI=1S/C47H61N13O15P2S/c1-28-21-32-33(22-29(28)2)59(44-38(56-32)45(66)58-47(67)57-44)23-34(61)39(63)35(62)24-72-76(68,69)75-77(70,71)73-25-36-40(64)41(65)46(74-36)60-27-55-37-42(53-26-54-43(37)60)52-18-17-48-13-5-3-7-15-50-30-9-11-31(12-10-30)51-16-8-4-6-14-49-19-20-78/h9-16,21-22,26-27,34-36,39-41,46,61-65,78H,3-8,17-20,23-25H2,1-2H3,(H,68,69)(H,70,71)(H,52,53,54)(H,58,66,67)/b48-13+,49-14+,50-15+,51-16+/t34-,35+,36+,39-,40+,41+,46+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate has a molecular weight of 1142.10 g/mol, XLogP of 2.92, 29 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[2-[5-[4-[5-(2-sulfanylethylimino)pentylideneamino]phenyl]iminopentylideneamino]ethylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate is sourced from PubChem (CID 102333120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).