[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate

C36H37N6O10P — CID 59795740

IUPAC[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
SMILESCCOP(=O)(CO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O1)OCC
InChIInChI=1S/C36H37N6O10P/c1-4-48-53(46,49-5-2)23-47-29-21-28(50-34(44)25-15-9-6-10-16-25)33(51-29)41-22-37-30-31(41)39-35(38-24(3)43)40-32(30)52-36(45)42(26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,28-29,33H,4-5,21,23H2,1-3H3,(H,38,39,40,43)/t28-,29-,33+/m0/s1
InChIKeyIPDBDLKTIYZBLL-XNMCCTNNSA-N
MW744.70 g/mol
LogP6.83
Rot. Bonds14

About [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate

[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate (PubChem CID 59795740) has the molecular formula C36H37N6O10P and a molecular weight of 744.70 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
PubChem CID59795740
Molecular FormulaC36H37N6O10P
Molecular Weight744.70 g/mol
Exact Mass744.23
IUPAC Name[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
SMILESCCOP(=O)(CO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O1)OCC
InChIInChI=1S/C36H37N6O10P/c1-4-48-53(46,49-5-2)23-47-29-21-28(50-34(44)25-15-9-6-10-16-25)33(51-29)41-22-37-30-31(41)39-35(38-24(3)43)40-32(30)52-36(45)42(26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,28-29,33H,4-5,21,23H2,1-3H3,(H,38,39,40,43)/t28-,29-,33+/m0/s1
InChIKeyIPDBDLKTIYZBLL-XNMCCTNNSA-N
XLogP6.83
TPSA182.53 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
CID 53342274
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diphenylcarbamoyloxy)purin-9-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134929688
[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate
CID 58521276
[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 59289254

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate (CID 59795740) is [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate is CCOP(=O)(CO[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O1)OCC.
What is the InChIKey of [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate?
The InChIKey is IPDBDLKTIYZBLL-XNMCCTNNSA-N. The full InChI is InChI=1S/C36H37N6O10P/c1-4-48-53(46,49-5-2)23-47-29-21-28(50-34(44)25-15-9-6-10-16-25)33(51-29)41-22-37-30-31(41)39-35(38-24(3)43)40-32(30)52-36(45)42(26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,28-29,33H,4-5,21,23H2,1-3H3,(H,38,39,40,43)/t28-,29-,33+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate?
[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate has a molecular weight of 744.70 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate is sourced from PubChem (CID 59795740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).