N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide

C20H19N6O4P — CID 166888118

IUPACN-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
SMILESN#CCCOPOC1C2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21
InChIInChI=1S/C20H19N6O4P/c21-7-4-8-28-31-30-17-13-9-14(29-16(13)17)26-11-24-15-18(22-10-23-19(15)26)25-20(27)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,31H,4,8-9H2,(H,22,23,25,27)/t13?,14-,16+,17?/m1/s1
InChIKeyJYILXLUZFJQGDJ-HTUOJYHCSA-N
MW438.38 g/mol
LogP2.82
Rot. Bonds8

About N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide

N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide (PubChem CID 166888118) has the molecular formula C20H19N6O4P and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
PubChem CID166888118
Molecular FormulaC20H19N6O4P
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC NameN-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
SMILESN#CCCOPOC1C2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21
InChIInChI=1S/C20H19N6O4P/c21-7-4-8-28-31-30-17-13-9-14(29-16(13)17)26-11-24-15-18(22-10-23-19(15)26)25-20(27)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,31H,4,8-9H2,(H,22,23,25,27)/t13?,14-,16+,17?/m1/s1
InChIKeyJYILXLUZFJQGDJ-HTUOJYHCSA-N
XLogP2.82
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide
CID 160576007
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
CID 162474907
CID 162474907
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide (CID 166888118) is N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide is N#CCCOPOC1C2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21.
What is the InChIKey of N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?
The InChIKey is JYILXLUZFJQGDJ-HTUOJYHCSA-N. The full InChI is InChI=1S/C20H19N6O4P/c21-7-4-8-28-31-30-17-13-9-14(29-16(13)17)26-11-24-15-18(22-10-23-19(15)26)25-20(27)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,31H,4,8-9H2,(H,22,23,25,27)/t13?,14-,16+,17?/m1/s1.
What are the key properties of N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?
N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide has a molecular weight of 438.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 166888118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).