[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid

C19H21N4O8PS — CID 67701903

IUPAC[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid
SMILESN#CCCSP(=O)(O)Oc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)c(=O)nc1N
InChIInChI=1S/C19H21N4O8PS/c20-7-4-8-33-32(27,28)31-14-10-23(19(26)22-17(14)21)16-9-13(24)15(30-16)11-29-18(25)12-5-2-1-3-6-12/h1-3,5-6,10,13,15-16,24H,4,8-9,11H2,(H,27,28)(H2,21,22,26)/t13-,15+,16+/m0/s1
InChIKeyBGEYTRPJHVTUNA-NUEKZKHPSA-N
MW496.44 g/mol
LogP1.46
Rot. Bonds9

About [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid

[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid (PubChem CID 67701903) has the molecular formula C19H21N4O8PS and a molecular weight of 496.44 g/mol. Its IUPAC name is [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid.

Molecular Properties

Compound Name[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid
PubChem CID67701903
Molecular FormulaC19H21N4O8PS
Molecular Weight496.44 g/mol
Exact Mass496.08
IUPAC Name[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid
SMILESN#CCCSP(=O)(O)Oc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)c(=O)nc1N
InChIInChI=1S/C19H21N4O8PS/c20-7-4-8-33-32(27,28)31-14-10-23(19(26)22-17(14)21)16-9-13(24)15(30-16)11-29-18(25)12-5-2-1-3-6-12/h1-3,5-6,10,13,15-16,24H,4,8-9,11H2,(H,27,28)(H2,21,22,26)/t13-,15+,16+/m0/s1
InChIKeyBGEYTRPJHVTUNA-NUEKZKHPSA-N
XLogP1.46
TPSA186.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
CID 136505455

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid?
The IUPAC name of [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid (CID 67701903) is [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid.
What is the SMILES notation for [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid?
The canonical SMILES for [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid is N#CCCSP(=O)(O)Oc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)c(=O)nc1N.
What is the InChIKey of [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid?
The InChIKey is BGEYTRPJHVTUNA-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H21N4O8PS/c20-7-4-8-33-32(27,28)31-14-10-23(19(26)22-17(14)21)16-9-13(24)15(30-16)11-29-18(25)12-5-2-1-3-6-12/h1-3,5-6,10,13,15-16,24H,4,8-9,11H2,(H,27,28)(H2,21,22,26)/t13-,15+,16+/m0/s1.
What are the key properties of [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid?
[4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid has a molecular weight of 496.44 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[(2R,4S,5R)-5-(benzoyloxymethyl)-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]oxy-(2-cyanoethylsulfanyl)phosphinic acid is sourced from PubChem (CID 67701903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).