[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite

C33H36FN10O11P — CID 137123339

IUPAC[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3CO)c(=O)[nH]1
InChIInChI=1S/C33H36FN10O11P/c1-15(2)27(47)41-32-40-26-21(29(49)42-32)38-14-44(26)30-23(19(34)18(9-46)53-30)55-56(50)52-11-33-10-51-22(17(33)8-45)31(54-33)43-13-37-20-24(35-12-36-25(20)43)39-28(48)16-6-4-3-5-7-16/h3-7,12-15,17-19,22-23,30-31,45-46,50H,8-11H2,1-2H3,(H,35,36,39,48)(H2,40,41,42,47,49)/t17-,18+,19-,22+,23+,30+,31+,33+,56?/m0/s1
InChIKeyLOMIPOZIPXXHBI-IWOKXMBPSA-N
MW798.68 g/mol
LogP0.93
Rot. Bonds13

About [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite (PubChem CID 137123339) has the molecular formula C33H36FN10O11P and a molecular weight of 798.68 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite
PubChem CID137123339
Molecular FormulaC33H36FN10O11P
Molecular Weight798.68 g/mol
Exact Mass798.23
IUPAC Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3CO)c(=O)[nH]1
InChIInChI=1S/C33H36FN10O11P/c1-15(2)27(47)41-32-40-26-21(29(49)42-32)38-14-44(26)30-23(19(34)18(9-46)53-30)55-56(50)52-11-33-10-51-22(17(33)8-45)31(54-33)43-13-37-20-24(35-12-36-25(20)43)39-28(48)16-6-4-3-5-7-16/h3-7,12-15,17-19,22-23,30-31,45-46,50H,8-11H2,1-2H3,(H,35,36,39,48)(H2,40,41,42,47,49)/t17-,18+,19-,22+,23+,30+,31+,33+,56?/m0/s1
InChIKeyLOMIPOZIPXXHBI-IWOKXMBPSA-N
XLogP0.93
TPSA272.21 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.68
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?
The IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite (CID 137123339) is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite.
What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?
The canonical SMILES for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3CO)c(=O)[nH]1.
What is the InChIKey of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?
The InChIKey is LOMIPOZIPXXHBI-IWOKXMBPSA-N. The full InChI is InChI=1S/C33H36FN10O11P/c1-15(2)27(47)41-32-40-26-21(29(49)42-32)38-14-44(26)30-23(19(34)18(9-46)53-30)55-56(50)52-11-33-10-51-22(17(33)8-45)31(54-33)43-13-37-20-24(35-12-36-25(20)43)39-28(48)16-6-4-3-5-7-16/h3-7,12-15,17-19,22-23,30-31,45-46,50H,8-11H2,1-2H3,(H,35,36,39,48)(H2,40,41,42,47,49)/t17-,18+,19-,22+,23+,30+,31+,33+,56?/m0/s1.
What are the key properties of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite has a molecular weight of 798.68 g/mol, XLogP of 0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite is sourced from PubChem (CID 137123339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).