[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

C22H30N3O15P3S2 — CID 174003523

IUPAC[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
SMILESCCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H30N3O15P3S2/c1-4-44-45-13(2)15-7-5-6-8-16(15)21(27)38-17-11-20(25-10-9-19(23-14(3)26)24-22(25)28)37-18(17)12-36-42(32,33)40-43(34,35)39-41(29,30)31/h5-10,13,17-18,20H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,29,30,31)(H,23,24,26,28)/t13?,17-,18-,20-/m1/s1
InChIKeyCRCDWCDEOHBZTC-ZEPSLQAQSA-N
MW733.54 g/mol
LogP3.52
Rot. Bonds15

About [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (PubChem CID 174003523) has the molecular formula C22H30N3O15P3S2 and a molecular weight of 733.54 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
PubChem CID174003523
Molecular FormulaC22H30N3O15P3S2
Molecular Weight733.54 g/mol
Exact Mass733.03
IUPAC Name[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
SMILESCCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H30N3O15P3S2/c1-4-44-45-13(2)15-7-5-6-8-16(15)21(27)38-17-11-20(25-10-9-19(23-14(3)26)24-22(25)28)37-18(17)12-36-42(32,33)40-43(34,35)39-41(29,30)31/h5-10,13,17-18,20H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,29,30,31)(H,23,24,26,28)/t13?,17-,18-,20-/m1/s1
InChIKeyCRCDWCDEOHBZTC-ZEPSLQAQSA-N
XLogP3.52
TPSA259.34 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.54
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936952
[(3R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174194773
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 170937002
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936997
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 170936881
[(3R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(tert-butyldisulfanyl)ethyl]benzoate
CID 174194954
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(1-azidoethyl)benzoyl]oxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 170936903
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
[(2R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170937039

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The IUPAC name of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (CID 174003523) is [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The canonical SMILES for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is CCSSC(C)c1ccccc1C(=O)O[C@@H]1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
The InChIKey is CRCDWCDEOHBZTC-ZEPSLQAQSA-N. The full InChI is InChI=1S/C22H30N3O15P3S2/c1-4-44-45-13(2)15-7-5-6-8-16(15)21(27)38-17-11-20(25-10-9-19(23-14(3)26)24-22(25)28)37-18(17)12-36-42(32,33)40-43(34,35)39-41(29,30)31/h5-10,13,17-18,20H,4,11-12H2,1-3H3,(H,32,33)(H,34,35)(H2,29,30,31)(H,23,24,26,28)/t13?,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate has a molecular weight of 733.54 g/mol, XLogP of 3.52, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174003523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).