[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite

C14H21N2O8P — CID 154975553

IUPAC[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
SMILESC=CCOCO[C@@H]1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)O
InChIInChI=1S/C14H21N2O8P/c1-3-4-21-8-22-10-5-12(24-11(10)7-23-25(19)20)16-6-9(2)13(17)15-14(16)18/h3,6,10-12,19-20H,1,4-5,7-8H2,2H3,(H,15,17,18)/t10-,11?,12?/m1/s1
InChIKeyVASRMSZBMXLCFX-VOMCLLRMSA-N
MW376.30 g/mol
LogP-0.09
Rot. Bonds9

About [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite

[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 154975553) has the molecular formula C14H21N2O8P and a molecular weight of 376.30 g/mol. Its IUPAC name is [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
PubChem CID154975553
Molecular FormulaC14H21N2O8P
Molecular Weight376.30 g/mol
Exact Mass376.10
IUPAC Name[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
SMILESC=CCOCO[C@@H]1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)O
InChIInChI=1S/C14H21N2O8P/c1-3-4-21-8-22-10-5-12(24-11(10)7-23-25(19)20)16-6-9(2)13(17)15-14(16)18/h3,6,10-12,19-20H,1,4-5,7-8H2,2H3,(H,15,17,18)/t10-,11?,12?/m1/s1
InChIKeyVASRMSZBMXLCFX-VOMCLLRMSA-N
XLogP-0.09
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] prop-2-enyl carbonate
CID 157190315
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174061645
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87682105
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite?
The IUPAC name of [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite (CID 154975553) is [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite.
What is the SMILES notation for [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite?
The canonical SMILES for [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite is C=CCOCO[C@@H]1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)O.
What is the InChIKey of [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite?
The InChIKey is VASRMSZBMXLCFX-VOMCLLRMSA-N. The full InChI is InChI=1S/C14H21N2O8P/c1-3-4-21-8-22-10-5-12(24-11(10)7-23-25(19)20)16-6-9(2)13(17)15-14(16)18/h3,6,10-12,19-20H,1,4-5,7-8H2,2H3,(H,15,17,18)/t10-,11?,12?/m1/s1.
What are the key properties of [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite?
[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 376.30 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 154975553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).