[(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

C23H33N2O15P3S2 — CID 174194954

IUPAC[(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
SMILESCc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)SSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N2O15P3S2/c1-13-11-25(22(28)24-20(13)26)19-10-17(18(37-19)12-36-42(32,33)40-43(34,35)39-41(29,30)31)38-21(27)16-9-7-6-8-15(16)14(2)44-45-23(3,4)5/h6-9,11,14,17-19H,10,12H2,1-5H3,(H,32,33)(H,34,35)(H,24,26,28)(H2,29,30,31)/t14?,17-,18?,19-/m1/s1
InChIKeyUJQKUGWEYAPXPG-UQLAQWHTSA-N
MW734.57 g/mol
LogP3.94
Rot. Bonds13

About [(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

[(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 (PubChem CID 174194954) has the molecular formula C23H33N2O15P3S2 and a molecular weight of 734.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174194954
Molecular FormulaC23H33N2O15P3S2
Molecular Weight734.57 g/mol
Exact Mass734.05
IUPAC Name[(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
SMILESCc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)SSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N2O15P3S2/c1-13-11-25(22(28)24-20(13)26)19-10-17(18(37-19)12-36-42(32,33)40-43(34,35)39-41(29,30)31)38-21(27)16-9-7-6-8-15(16)14(2)44-45-23(3,4)5/h6-9,11,14,17-19H,10,12H2,1-5H3,(H,32,33)(H,34,35)(H,24,26,28)(H2,29,30,31)/t14?,17-,18?,19-/m1/s1
InChIKeyUJQKUGWEYAPXPG-UQLAQWHTSA-N
XLogP3.94
TPSA250.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.57
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate
CID 170937036
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 174194938
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(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
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[(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,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)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)SSC(C)(C)C)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is UJQKUGWEYAPXPG-UQLAQWHTSA-N. The full InChI is InChI=1S/C23H33N2O15P3S2/c1-13-11-25(22(28)24-20(13)26)19-10-17(18(37-19)12-36-42(32,33)40-43(34,35)39-41(29,30)31)38-21(27)16-9-7-6-8-15(16)14(2)44-45-23(3,4)5/h6-9,11,14,17-19H,10,12H2,1-5H3,(H,32,33)(H,34,35)(H,24,26,28)(H2,29,30,31)/t14?,17-,18?,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 734.57 g/mol, XLogP of 3.94, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).