[(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

C17H23N2O16P3S — CID 54176719

IUPAC[(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
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](COP(=O)(OC)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H23N2O16P3S/c1-30-9-3-5-10(6-4-9)39-12-7-19(17(23)18-15(12)22)16-14(21)13(20)11(33-16)8-32-38(29,31-2)35-37(27,28)34-36(24,25)26/h3-7,11,13-14,16,20-21H,8H2,1-2H3,(H,27,28)(H,18,22,23)(H2,24,25,26)/t11-,13-,14-,16-,38?/m1/s1
InChIKeyOYXHURWDNBXDER-UWDRGODLSA-N
MW636.36 g/mol
LogP0.31
Rot. Bonds12

About [(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

[(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 (PubChem CID 54176719) has the molecular formula C17H23N2O16P3S and a molecular weight of 636.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54176719
Molecular FormulaC17H23N2O16P3S
Molecular Weight636.36 g/mol
Exact Mass636.00
IUPAC Name[(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
SMILESCOc1ccc(Sc2cn([C@@H]3O[C@H](COP(=O)(OC)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H23N2O16P3S/c1-30-9-3-5-10(6-4-9)39-12-7-19(17(23)18-15(12)22)16-14(21)13(20)11(33-16)8-32-38(29,31-2)35-37(27,28)34-36(24,25)26/h3-7,11,13-14,16,20-21H,8H2,1-2H3,(H,27,28)(H,18,22,23)(H2,24,25,26)/t11-,13-,14-,16-,38?/m1/s1
InChIKeyOYXHURWDNBXDER-UWDRGODLSA-N
XLogP0.31
TPSA262.60 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.36
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[[(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
[[(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
[(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
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
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
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[[(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
[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123550972
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(Sc2cn([C@@H]3O[C@H](COP(=O)(OC)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [(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?
The InChIKey is OYXHURWDNBXDER-UWDRGODLSA-N. The full InChI is InChI=1S/C17H23N2O16P3S/c1-30-9-3-5-10(6-4-9)39-12-7-19(17(23)18-15(12)22)16-14(21)13(20)11(33-16)8-32-38(29,31-2)35-37(27,28)34-36(24,25)26/h3-7,11,13-14,16,20-21H,8H2,1-2H3,(H,27,28)(H,18,22,23)(H2,24,25,26)/t11-,13-,14-,16-,38?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 636.36 g/mol, XLogP of 0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54176719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).