[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H22N2O19P4 — CID 11993889

IUPAC[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1
InChIInChI=1S/C17H22N2O19P4/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)23)16-15(36-39(24,25)26)14(22)12(35-16)9-34-41(30,31)38-42(32,33)37-40(27,28)29/h1-7,12,14-16,22H,8-9H2,(H,30,31)(H,32,33)(H2,24,25,26)(H2,27,28,29)/t12-,14-,15-,16-/m1/s1
InChIKeyQTOAFQFXYVDFKV-DTZQCDIJSA-N
MW682.25 g/mol
LogP-1.03
Rot. Bonds13

About [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 11993889) has the molecular formula C17H22N2O19P4 and a molecular weight of 682.25 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID11993889
Molecular FormulaC17H22N2O19P4
Molecular Weight682.25 g/mol
Exact Mass681.98
IUPAC Name[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1
InChIInChI=1S/C17H22N2O19P4/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)23)16-15(36-39(24,25)26)14(22)12(35-16)9-34-41(30,31)38-42(32,33)37-40(27,28)29/h1-7,12,14-16,22H,8-9H2,(H,30,31)(H,32,33)(H2,24,25,26)(H2,27,28,29)/t12-,14-,15-,16-/m1/s1
InChIKeyQTOAFQFXYVDFKV-DTZQCDIJSA-N
XLogP-1.03
TPSA317.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 11993889) is [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)c1=O)c1ccccc1.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QTOAFQFXYVDFKV-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H22N2O19P4/c20-11(10-4-2-1-3-5-10)8-19-13(21)6-7-18(17(19)23)16-15(36-39(24,25)26)14(22)12(35-16)9-34-41(30,31)38-42(32,33)37-40(27,28)29/h1-7,12,14-16,22H,8-9H2,(H,30,31)(H,32,33)(H2,24,25,26)(H2,27,28,29)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 682.25 g/mol, XLogP of -1.03, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 11993889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).