[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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

C40H46N12O17P2S — CID 172651736

IUPAC[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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
SMILESCc1nnc(NC(=O)c2cccc([C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C3=NC(=O)NC4=O)c2)s1
InChIInChI=1S/C40H46N12O17P2S/c1-17-9-23-24(10-18(17)2)51(36-40(48-23,37(60)47-38(61)46-36)22(7-8-53)20-5-4-6-21(11-20)34(59)45-39-50-49-19(3)72-39)12-25(54)29(56)26(55)13-66-70(62,63)69-71(64,65)67-14-27-30(57)31(58)35(68-27)52-16-44-28-32(41)42-15-43-33(28)52/h4-6,8-11,15-16,22,25-27,29-31,35,48,54-58H,7,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,50,59)(H,47,60,61)/t22-,25-,26+,27-,29+,30-,31-,35-,40+/m1/s1
InChIKeyAJCBKBGGVWBYEO-IRVXYPAQSA-N
MW1060.89 g/mol
LogP0.08
Rot. Bonds19

About [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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

[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 (PubChem CID 172651736) has the molecular formula C40H46N12O17P2S and a molecular weight of 1060.89 g/mol. Its IUPAC name is [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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.

Molecular Properties

Compound Name[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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
PubChem CID172651736
Molecular FormulaC40H46N12O17P2S
Molecular Weight1060.89 g/mol
Exact Mass1060.23
IUPAC Name[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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
SMILESCc1nnc(NC(=O)c2cccc([C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C3=NC(=O)NC4=O)c2)s1
InChIInChI=1S/C40H46N12O17P2S/c1-17-9-23-24(10-18(17)2)51(36-40(48-23,37(60)47-38(61)46-36)22(7-8-53)20-5-4-6-21(11-20)34(59)45-39-50-49-19(3)72-39)12-25(54)29(56)26(55)13-66-70(62,63)69-71(64,65)67-14-27-30(57)31(58)35(68-27)52-16-44-28-32(41)42-15-43-33(28)52/h4-6,8-11,15-16,22,25-27,29-31,35,48,54-58H,7,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,50,59)(H,47,60,61)/t22-,25-,26+,27-,29+,30-,31-,35-,40+/m1/s1
InChIKeyAJCBKBGGVWBYEO-IRVXYPAQSA-N
XLogP0.08
TPSA428.04 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.89
LogP ≤ 50.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[(1S,2S,4R)-4-hydroxy-8,9-dimethyl-2-[3-(methylcarbamoyl)phenyl]-15,17-dioxo-5,12,14,16-tetrazatetracyclo[11.4.0.01,5.06,11]heptadeca-6(11),7,9,13-tetraen-12-yl]pentyl] hydrogen phosphate
CID 172651703
CID 136802754
CID 136802754
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate
CID 10372208
Flavinadeninedinucleotidedisodium(FADdisodium)
CID 166176134
CID 172640163
CID 172640163
[[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
CID 57397947
CID 57397947
CID 11593413
CID 11593413
[(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 54403854
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S)-4-fluoro-3,5-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46926543
2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-oxopentan-2-yl]iminoacetic acid
CID 137348212
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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?
The IUPAC name of [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 172651736) is [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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.
What is the SMILES notation for [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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?
The canonical SMILES for [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 is Cc1nnc(NC(=O)c2cccc([C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C3=NC(=O)NC4=O)c2)s1.
What is the InChIKey of [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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?
The InChIKey is AJCBKBGGVWBYEO-IRVXYPAQSA-N. The full InChI is InChI=1S/C40H46N12O17P2S/c1-17-9-23-24(10-18(17)2)51(36-40(48-23,37(60)47-38(61)46-36)22(7-8-53)20-5-4-6-21(11-20)34(59)45-39-50-49-19(3)72-39)12-25(54)29(56)26(55)13-66-70(62,63)69-71(64,65)67-14-27-30(57)31(58)35(68-27)52-16-44-28-32(41)42-15-43-33(28)52/h4-6,8-11,15-16,22,25-27,29-31,35,48,54-58H,7,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,50,59)(H,47,60,61)/t22-,25-,26+,27-,29+,30-,31-,35-,40+/m1/s1.
What are the key properties of [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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?
[[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 has a molecular weight of 1060.89 g/mol, XLogP of 0.08, 19 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxopropyl]-2,4-dioxo-5H-benzo[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 is sourced from PubChem (CID 172651736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).