[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C21H27N2O8P — CID 71484265

IUPAC[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)OCCCc1ccccc1
InChIInChI=1S/C21H27N2O8P/c1-14-12-23(21(26)22-20(14)25)19-11-17(30-15(2)24)18(31-19)13-29-32(27)28-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,17-19,27H,6,9-11,13H2,1-2H3,(H,22,25,26)/t17-,18+,19+,32?/m0/s1
InChIKeyZWRCLSROASNTIB-YSBSVDEMSA-N
MW466.43 g/mol
LogP1.95
Rot. Bonds10

About [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 71484265) has the molecular formula C21H27N2O8P and a molecular weight of 466.43 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID71484265
Molecular FormulaC21H27N2O8P
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)OCCCc1ccccc1
InChIInChI=1S/C21H27N2O8P/c1-14-12-23(21(26)22-20(14)25)19-11-17(30-15(2)24)18(31-19)13-29-32(27)28-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,17-19,27H,6,9-11,13H2,1-2H3,(H,22,25,26)/t17-,18+,19+,32?/m0/s1
InChIKeyZWRCLSROASNTIB-YSBSVDEMSA-N
XLogP1.95
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 11204782
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 139364317
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
CID 51360174
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylsulfanylphenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14603451
methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 23256888
[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14102524
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 71484265) is [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)OCCCc1ccccc1.
What is the InChIKey of [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is ZWRCLSROASNTIB-YSBSVDEMSA-N. The full InChI is InChI=1S/C21H27N2O8P/c1-14-12-23(21(26)22-20(14)25)19-11-17(30-15(2)24)18(31-19)13-29-32(27)28-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,17-19,27H,6,9-11,13H2,1-2H3,(H,22,25,26)/t17-,18+,19+,32?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 466.43 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 71484265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).