[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C27H47N2O8P — CID 24756311

IUPAC[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCCCCCCCOP(OCCCCCCCC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H47N2O8P/c1-4-6-8-10-12-14-18-33-38(34-19-15-13-11-9-7-5-2)35-21-24-23(36-22(3)30)20-26(37-24)29-17-16-25(31)28-27(29)32/h16-17,23-24,26H,4-15,18-21H2,1-3H3,(H,28,31,32)/t23-,24+,26+/m0/s1
InChIKeySXKSQXYIJDZXLW-BFLUCZKCSA-N
MW558.65 g/mol
LogP5.75
Rot. Bonds21

About [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 24756311) has the molecular formula C27H47N2O8P and a molecular weight of 558.65 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID24756311
Molecular FormulaC27H47N2O8P
Molecular Weight558.65 g/mol
Exact Mass558.31
IUPAC Name[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCCCCCCCOP(OCCCCCCCC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H47N2O8P/c1-4-6-8-10-12-14-18-33-38(34-19-15-13-11-9-7-5-2)35-21-24-23(36-22(3)30)20-26(37-24)29-17-16-25(31)28-27(29)32/h16-17,23-24,26H,4-15,18-21H2,1-3H3,(H,28,31,32)/t23-,24+,26+/m0/s1
InChIKeySXKSQXYIJDZXLW-BFLUCZKCSA-N
XLogP5.75
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
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

[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
1-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6427735
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate
CID 90685973
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5S)-4-hydroxy-5-(tributylstannylmethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11071143
1-[4,5-bis(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123691114
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 118221453
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 11246083

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 24756311) is [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CCCCCCCCOP(OCCCCCCCC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is SXKSQXYIJDZXLW-BFLUCZKCSA-N. The full InChI is InChI=1S/C27H47N2O8P/c1-4-6-8-10-12-14-18-33-38(34-19-15-13-11-9-7-5-2)35-21-24-23(36-22(3)30)20-26(37-24)29-17-16-25(31)28-27(29)32/h16-17,23-24,26H,4-15,18-21H2,1-3H3,(H,28,31,32)/t23-,24+,26+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 558.65 g/mol, XLogP of 5.75, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(dioctoxyphosphanyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 24756311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).