N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide

C31H43N12O9PS — CID 165006225

IUPACN-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide
SMILESCC(C)OC[C@H]1OC(n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(NS(=O)(=O)c1nccn1C)OC[C@H]1OC(n2cnc3c(N)ccnc32)C[C@H]1OC(C)C
InChIInChI=1S/C31H43N12O9PS/c1-17(2)47-12-22-21(11-25(50-22)43-16-39-27-28(33)36-14-37-30(27)43)52-53(44,40-54(45,46)31-35-8-9-41(31)5)48-13-23-20(49-18(3)4)10-24(51-23)42-15-38-26-19(32)6-7-34-29(26)42/h6-9,14-18,20-25H,10-13H2,1-5H3,(H2,32,34)(H,40,44)(H2,33,36,37)/t20-,21-,22-,23-,24?,25?,53?/m1/s1
InChIKeyIZSZLZLDIIAZPE-NIXMLBDWSA-N
MW790.80 g/mol
LogP2.45
Rot. Bonds15

About N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide

N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide (PubChem CID 165006225) has the molecular formula C31H43N12O9PS and a molecular weight of 790.80 g/mol. Its IUPAC name is N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide
PubChem CID165006225
Molecular FormulaC31H43N12O9PS
Molecular Weight790.80 g/mol
Exact Mass790.27
IUPAC NameN-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide
SMILESCC(C)OC[C@H]1OC(n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(NS(=O)(=O)c1nccn1C)OC[C@H]1OC(n2cnc3c(N)ccnc32)C[C@H]1OC(C)C
InChIInChI=1S/C31H43N12O9PS/c1-17(2)47-12-22-21(11-25(50-22)43-16-39-27-28(33)36-14-37-30(27)43)52-53(44,40-54(45,46)31-35-8-9-41(31)5)48-13-23-20(49-18(3)4)10-24(51-23)42-15-38-26-19(32)6-7-34-29(26)42/h6-9,14-18,20-25H,10-13H2,1-5H3,(H2,32,34)(H,40,44)(H2,33,36,37)/t20-,21-,22-,23-,24?,25?,53?/m1/s1
InChIKeyIZSZLZLDIIAZPE-NIXMLBDWSA-N
XLogP2.45
TPSA262.79 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.80
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide with MolForge

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Related Compounds

N-[[(3R,5R)-5-(6-aminopurin-9-yl)-3-ethoxyoxolan-2-yl]methoxy-[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]propane-2-sulfonamide
CID 174011993
6-amino-9-[(2R,4R)-5-[[[(3R,5R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(dimethylsulfamoylamino)phosphoryl]oxymethyl]-4-ethoxyoxolan-2-yl]purine
CID 174012028
N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
CID 170654969
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-propan-2-yloxyoxolan-2-yl]methyl 2-isocyanoethyl phosphite;N-[9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide;N-diazo-1-methylimidazole-2-sulfonamide
CID 165072184
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
CID 164792922
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242374
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 100941884
[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680403

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide?
The IUPAC name of N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide (CID 165006225) is N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide.
What is the SMILES notation for N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide?
The canonical SMILES for N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide is CC(C)OC[C@H]1OC(n2cnc3c(N)ncnc32)C[C@H]1OP(=O)(NS(=O)(=O)c1nccn1C)OC[C@H]1OC(n2cnc3c(N)ccnc32)C[C@H]1OC(C)C.
What is the InChIKey of N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide?
The InChIKey is IZSZLZLDIIAZPE-NIXMLBDWSA-N. The full InChI is InChI=1S/C31H43N12O9PS/c1-17(2)47-12-22-21(11-25(50-22)43-16-39-27-28(33)36-14-37-30(27)43)52-53(44,40-54(45,46)31-35-8-9-41(31)5)48-13-23-20(49-18(3)4)10-24(51-23)42-15-38-26-19(32)6-7-34-29(26)42/h6-9,14-18,20-25H,10-13H2,1-5H3,(H2,32,34)(H,40,44)(H2,33,36,37)/t20-,21-,22-,23-,24?,25?,53?/m1/s1.
What are the key properties of N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide?
N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide has a molecular weight of 790.80 g/mol, XLogP of 2.45, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R)-5-(6-aminopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl]-1-methylimidazole-2-sulfonamide is sourced from PubChem (CID 165006225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).