[[(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

C86H112N25O34P3-2 — CID 158209184

IUPAC[[(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
SMILESCCO.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.CCOP(=O)([O-])[O-].CO.CO.CO.CO.CO.CO.Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C
InChIInChI=1S/3C13H12N4O3.C13H12N4O2.C12H19N5O10P2.C12H10N4O2.C2H7O4P.C2H6O.6CH4O/c3*1-6-3-8-9(4-7(6)2)17(5-18)11-10(14-8)12(19)16-13(20)15-11;1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11;1-2-24-28(20,21)27-29(22,23)25-3-6-8(18)9(19)12(26-6)17-5-16-7-10(13)14-4-15-11(7)17;1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10;1-2-6-7(3,4)5;1-2-3;6*1-2/h3*3-4,18H,5H2,1-2H3,(H,16,19,20);4-5H,1-3H3,(H,16,18,19);4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15);3-4H,1-2H3,(H2,14,15,16,17,18);2H2,1H3,(H2,3,4,5);3H,2H2,1H3;6*2H,1H3/p-2/t;;;;6-,8?,9?,12-;;;;;;;;;/m....1........./s1
InChIKeyGBVZMYNLPMMZLR-WVQIAIHXSA-L
MW2132.90 g/mol
LogP-2.23
Rot. Bonds13

About [[(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

[[(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 (PubChem CID 158209184) has the molecular formula C86H112N25O34P3-2 and a molecular weight of 2132.90 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID158209184
Molecular FormulaC86H112N25O34P3-2
Molecular Weight2132.90 g/mol
Exact Mass2131.70
IUPAC Name[[(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
SMILESCCO.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.CCOP(=O)([O-])[O-].CO.CO.CO.CO.CO.CO.Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C
InChIInChI=1S/3C13H12N4O3.C13H12N4O2.C12H19N5O10P2.C12H10N4O2.C2H7O4P.C2H6O.6CH4O/c3*1-6-3-8-9(4-7(6)2)17(5-18)11-10(14-8)12(19)16-13(20)15-11;1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11;1-2-24-28(20,21)27-29(22,23)25-3-6-8(18)9(19)12(26-6)17-5-16-7-10(13)14-4-15-11(7)17;1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10;1-2-6-7(3,4)5;1-2-3;6*1-2/h3*3-4,18H,5H2,1-2H3,(H,16,19,20);4-5H,1-3H3,(H,16,18,19);4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15);3-4H,1-2H3,(H2,14,15,16,17,18);2H2,1H3,(H2,3,4,5);3H,2H2,1H3;6*2H,1H3/p-2/t;;;;6-,8?,9?,12-;;;;;;;;;/m....1........./s1
InChIKeyGBVZMYNLPMMZLR-WVQIAIHXSA-L
XLogP-2.23
TPSA910.38 Ų
H-Bond Donors21
H-Bond Acceptors51
Rotatable Bonds13
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002132.90
LogP ≤ 5-2.23
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Related Compounds

[(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
Flavinadeninedinucleotidedisodium(FADdisodium)
CID 166176134
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
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCO.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.CCOP(=O)([O-])[O-].CO.CO.CO.CO.CO.CO.Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CO)c2cc1C.
What is the InChIKey of [[(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?
The InChIKey is GBVZMYNLPMMZLR-WVQIAIHXSA-L. The full InChI is InChI=1S/3C13H12N4O3.C13H12N4O2.C12H19N5O10P2.C12H10N4O2.C2H7O4P.C2H6O.6CH4O/c3*1-6-3-8-9(4-7(6)2)17(5-18)11-10(14-8)12(19)16-13(20)15-11;1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11;1-2-24-28(20,21)27-29(22,23)25-3-6-8(18)9(19)12(26-6)17-5-16-7-10(13)14-4-15-11(7)17;1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10;1-2-6-7(3,4)5;1-2-3;6*1-2/h3*3-4,18H,5H2,1-2H3,(H,16,19,20);4-5H,1-3H3,(H,16,18,19);4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15);3-4H,1-2H3,(H2,14,15,16,17,18);2H2,1H3,(H2,3,4,5);3H,2H2,1H3;6*2H,1H3/p-2/t;;;;6-,8?,9?,12-;;;;;;;;;/m....1........./s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 2132.90 g/mol, XLogP of -2.23, 13 rotatable bonds, 21 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 158209184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).