[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate

C14H23N2O8P — CID 90436524

IUPAC[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate
SMILESCCC1CCO[C@@H](COP(=O)(O)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H23N2O8P/c1-4-10-5-6-22-11(8-23-25(19,20)21-3)13(24-10)16-7-9(2)12(17)15-14(16)18/h7,10-11,13H,4-6,8H2,1-3H3,(H,19,20)(H,15,17,18)/t10?,11-,13+/m0/s1
InChIKeyZNLLROQVXQIWAJ-QMDRTORHSA-N
MW378.32 g/mol
LogP0.69
Rot. Bonds6

About [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate

[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 90436524) has the molecular formula C14H23N2O8P and a molecular weight of 378.32 g/mol. Its IUPAC name is [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate
PubChem CID90436524
Molecular FormulaC14H23N2O8P
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate
SMILESCCC1CCO[C@@H](COP(=O)(O)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H23N2O8P/c1-4-10-5-6-22-11(8-23-25(19,20)21-3)13(24-10)16-7-9(2)12(17)15-14(16)18/h7,10-11,13H,4-6,8H2,1-3H3,(H,19,20)(H,15,17,18)/t10?,11-,13+/m0/s1
InChIKeyZNLLROQVXQIWAJ-QMDRTORHSA-N
XLogP0.69
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118680569
[(2R,3R)-2-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] methyl hydrogen phosphate
CID 160690074
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[(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
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate (CID 90436524) is [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate is CCC1CCO[C@@H](COP(=O)(O)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is ZNLLROQVXQIWAJ-QMDRTORHSA-N. The full InChI is InChI=1S/C14H23N2O8P/c1-4-10-5-6-22-11(8-23-25(19,20)21-3)13(24-10)16-7-9(2)12(17)15-14(16)18/h7,10-11,13H,4-6,8H2,1-3H3,(H,19,20)(H,15,17,18)/t10?,11-,13+/m0/s1.
What are the key properties of [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate?
[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 378.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 90436524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).