[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

C23H27N2O15P3S — CID 54131314

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(OC[C@H]1O[C@@H](n2cc(Cc3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C23H27N2O15P3S/c1-35-43(34,40-42(32,33)39-41(29,30)31)36-13-18-19(26)20(27)22(38-18)25-12-15(21(44)24-23(25)28)11-14-7-9-17(10-8-14)37-16-5-3-2-4-6-16/h2-10,12,18-20,22,26-27H,11,13H2,1H3,(H,32,33)(H,24,28,44)(H2,29,30,31)/t18-,19-,20-,22-,43?/m1/s1
InChIKeyNUOPKCFNVRZZSA-IICBFZHUSA-N
MW696.46 g/mol
LogP2.91
Rot. Bonds13

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (PubChem CID 54131314) has the molecular formula C23H27N2O15P3S and a molecular weight of 696.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
PubChem CID54131314
Molecular FormulaC23H27N2O15P3S
Molecular Weight696.46 g/mol
Exact Mass696.03
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(OC[C@H]1O[C@@H](n2cc(Cc3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C23H27N2O15P3S/c1-35-43(34,40-42(32,33)39-41(29,30)31)36-13-18-19(26)20(27)22(38-18)25-12-15(21(44)24-23(25)28)11-14-7-9-17(10-8-14)37-16-5-3-2-4-6-16/h2-10,12,18-20,22,26-27H,11,13H2,1H3,(H,32,33)(H,24,28,44)(H2,29,30,31)/t18-,19-,20-,22-,43?/m1/s1
InChIKeyNUOPKCFNVRZZSA-IICBFZHUSA-N
XLogP2.91
TPSA245.53 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.46
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 18394890
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)sulfanyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 54176719
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
CID 88939636
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(4-phenylphenyl)sulfanylpyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54488166
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71813014

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (CID 54131314) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is COP(=O)(OC[C@H]1O[C@@H](n2cc(Cc3ccc(Oc4ccccc4)cc3)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?
The InChIKey is NUOPKCFNVRZZSA-IICBFZHUSA-N. The full InChI is InChI=1S/C23H27N2O15P3S/c1-35-43(34,40-42(32,33)39-41(29,30)31)36-13-18-19(26)20(27)22(38-18)25-12-15(21(44)24-23(25)28)11-14-7-9-17(10-8-14)37-16-5-3-2-4-6-16/h2-10,12,18-20,22,26-27H,11,13H2,1H3,(H,32,33)(H,24,28,44)(H2,29,30,31)/t18-,19-,20-,22-,43?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate has a molecular weight of 696.46 g/mol, XLogP of 2.91, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 54131314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).