N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C22H26N5O7P — CID 59289252

IUPACN-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C22H26N5O7P/c1-3-32-35(31,33-4-2)11-10-16-17(28)18(29)22(34-16)27-20-15(12-25-27)19(23-13-24-20)26-21(30)14-8-6-5-7-9-14/h5-13,16-18,22,28-29H,3-4H2,1-2H3,(H,23,24,26,30)/b11-10+/t16-,17-,18-,22-/m1/s1
InChIKeyHMNLHPGYDVSXSC-CPADKRIOSA-N
MW503.45 g/mol
LogP2.48
Rot. Bonds9

About N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 59289252) has the molecular formula C22H26N5O7P and a molecular weight of 503.45 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID59289252
Molecular FormulaC22H26N5O7P
Molecular Weight503.45 g/mol
Exact Mass503.16
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C22H26N5O7P/c1-3-32-35(31,33-4-2)11-10-16-17(28)18(29)22(34-16)27-20-15(12-25-27)19(23-13-24-20)26-21(30)14-8-6-5-7-9-14/h5-13,16-18,22,28-29H,3-4H2,1-2H3,(H,23,24,26,30)/b11-10+/t16-,17-,18-,22-/m1/s1
InChIKeyHMNLHPGYDVSXSC-CPADKRIOSA-N
XLogP2.48
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 74948506
2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
CID 91182958
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 157118140
[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171390955
[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25152538
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361630
[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 59289254
CID 161305232
CID 161305232
[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 131885196

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 59289252) is N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CCOP(=O)(/C=C/[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)OCC.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is HMNLHPGYDVSXSC-CPADKRIOSA-N. The full InChI is InChI=1S/C22H26N5O7P/c1-3-32-35(31,33-4-2)11-10-16-17(28)18(29)22(34-16)27-20-15(12-25-27)19(23-13-24-20)26-21(30)14-8-6-5-7-9-14/h5-13,16-18,22,28-29H,3-4H2,1-2H3,(H,23,24,26,30)/b11-10+/t16-,17-,18-,22-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 503.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 59289252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).