[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

C21H27N4O13P — CID 23729557

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N4O13P/c1-9-4-24(19(30)22-16(9)28)13-3-11(27)12(36-13)6-35-39(32,33)38-15-14-18(37-21(15,7-26)8-34-14)25-5-10(2)17(29)23-20(25)31/h4-5,11-15,18,26-27H,3,6-8H2,1-2H3,(H,32,33)(H,22,28,30)(H,23,29,31)/t11-,12+,13+,14+,15-,18+,21-/m0/s1
InChIKeyUPJUXNBEYHCWFP-GDNDCBAKSA-N
MW574.44 g/mol
LogP-2.49
Rot. Bonds8

About [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (PubChem CID 23729557) has the molecular formula C21H27N4O13P and a molecular weight of 574.44 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
PubChem CID23729557
Molecular FormulaC21H27N4O13P
Molecular Weight574.44 g/mol
Exact Mass574.13
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N4O13P/c1-9-4-24(19(30)22-16(9)28)13-3-11(27)12(36-13)6-35-39(32,33)38-15-14-18(37-21(15,7-26)8-34-14)25-5-10(2)17(29)23-20(25)31/h4-5,11-15,18,26-27H,3,6-8H2,1-2H3,(H,32,33)(H,22,28,30)(H,23,29,31)/t11-,12+,13+,14+,15-,18+,21-/m0/s1
InChIKeyUPJUXNBEYHCWFP-GDNDCBAKSA-N
XLogP-2.49
TPSA233.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate with MolForge

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Related Compounds

[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 11967651
[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
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482
2-hydroxyethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559
[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
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (CID 23729557) is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?
The InChIKey is UPJUXNBEYHCWFP-GDNDCBAKSA-N. The full InChI is InChI=1S/C21H27N4O13P/c1-9-4-24(19(30)22-16(9)28)13-3-11(27)12(36-13)6-35-39(32,33)38-15-14-18(37-21(15,7-26)8-34-14)25-5-10(2)17(29)23-20(25)31/h4-5,11-15,18,26-27H,3,6-8H2,1-2H3,(H,32,33)(H,22,28,30)(H,23,29,31)/t11-,12+,13+,14+,15-,18+,21-/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate has a molecular weight of 574.44 g/mol, XLogP of -2.49, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 23729557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).