[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate

C38H34N11O11P — CID 100926846

IUPAC[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(n2cncn2)n2cncn2)[C@@H](OC(=O)COc2ccccc2)[C@H]1OC(=O)COc1ccccc1
InChIInChI=1S/C38H34N11O11P/c50-30(17-54-26-10-4-1-5-11-26)46-36-33-37(42-22-41-36)47(25-43-33)38-35(60-32(52)19-56-28-14-8-3-9-15-28)34(59-31(51)18-55-27-12-6-2-7-13-27)29(58-38)16-57-61(53,48-23-39-20-44-48)49-24-40-21-45-49/h1-15,20-25,29,34-35,38H,16-19H2,(H,41,42,46,50)/t29-,34-,35-,38-/m1/s1
InChIKeyJALCYDXYEQNAIN-UJTMRYLBSA-N
MW851.73 g/mol
LogP3.13
Rot. Bonds18

About [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate

[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate (PubChem CID 100926846) has the molecular formula C38H34N11O11P and a molecular weight of 851.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
PubChem CID100926846
Molecular FormulaC38H34N11O11P
Molecular Weight851.73 g/mol
Exact Mass851.22
IUPAC Name[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(n2cncn2)n2cncn2)[C@@H](OC(=O)COc2ccccc2)[C@H]1OC(=O)COc1ccccc1
InChIInChI=1S/C38H34N11O11P/c50-30(17-54-26-10-4-1-5-11-26)46-36-33-37(42-22-41-36)47(25-43-33)38-35(60-32(52)19-56-28-14-8-3-9-15-28)34(59-31(51)18-55-27-12-6-2-7-13-27)29(58-38)16-57-61(53,48-23-39-20-44-48)49-24-40-21-45-49/h1-15,20-25,29,34-35,38H,16-19H2,(H,41,42,46,50)/t29-,34-,35-,38-/m1/s1
InChIKeyJALCYDXYEQNAIN-UJTMRYLBSA-N
XLogP3.13
TPSA249.94 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 10031073
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 101439016
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
CID 67614880
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate (CID 100926846) is [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate is O=C(COc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(n2cncn2)n2cncn2)[C@@H](OC(=O)COc2ccccc2)[C@H]1OC(=O)COc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
The InChIKey is JALCYDXYEQNAIN-UJTMRYLBSA-N. The full InChI is InChI=1S/C38H34N11O11P/c50-30(17-54-26-10-4-1-5-11-26)46-36-33-37(42-22-41-36)47(25-43-33)38-35(60-32(52)19-56-28-14-8-3-9-15-28)34(59-31(51)18-55-27-12-6-2-7-13-27)29(58-38)16-57-61(53,48-23-39-20-44-48)49-24-40-21-45-49/h1-15,20-25,29,34-35,38H,16-19H2,(H,41,42,46,50)/t29-,34-,35-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate?
[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate has a molecular weight of 851.73 g/mol, XLogP of 3.13, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate is sourced from PubChem (CID 100926846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).