[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate

C16H23N2O11P2-3 — CID 161284517

IUPAC[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate
SMILESCOCCOC1C(OP(C)(=O)[O-])C(C2CC2P(=O)([O-])[O-])OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N2O11P2/c1-8-7-18(16(20)17-14(8)19)15-13(27-5-4-26-2)12(29-30(3,21)22)11(28-15)9-6-10(9)31(23,24)25/h7,9-13,15H,4-6H2,1-3H3,(H,21,22)(H,17,19,20)(H2,23,24,25)/p-3
InChIKeyVFNNTJCVNTURJF-UHFFFAOYSA-K
MW481.31 g/mol
LogP-2.36
Rot. Bonds9

About [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate

[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate (PubChem CID 161284517) has the molecular formula C16H23N2O11P2-3 and a molecular weight of 481.31 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate
PubChem CID161284517
Molecular FormulaC16H23N2O11P2-3
Molecular Weight481.31 g/mol
Exact Mass481.08
IUPAC Name[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate
SMILESCOCCOC1C(OP(C)(=O)[O-])C(C2CC2P(=O)([O-])[O-])OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N2O11P2/c1-8-7-18(16(20)17-14(8)19)15-13(27-5-4-26-2)12(29-30(3,21)22)11(28-15)9-6-10(9)31(23,24)25/h7,9-13,15H,4-6H2,1-3H3,(H,21,22)(H,17,19,20)(H2,23,24,25)/p-3
InChIKeyVFNNTJCVNTURJF-UHFFFAOYSA-K
XLogP-2.36
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

hydroperoxy-[2-[3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]cyclopropyl]-oxophosphanium
CID 166464841
ethane;hydroxy-[2-[3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]cyclopropyl]-oxophosphanium;methanol
CID 170607037
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801
(2S,3S,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 89476276
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138470984
(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 146651607
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
CID 146384358
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate?
The IUPAC name of [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate (CID 161284517) is [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate.
What is the SMILES notation for [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate?
The canonical SMILES for [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate is COCCOC1C(OP(C)(=O)[O-])C(C2CC2P(=O)([O-])[O-])OC1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate?
The InChIKey is VFNNTJCVNTURJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H26N2O11P2/c1-8-7-18(16(20)17-14(8)19)15-13(27-5-4-26-2)12(29-30(3,21)22)11(28-15)9-6-10(9)31(23,24)25/h7,9-13,15H,4-6H2,1-3H3,(H,21,22)(H,17,19,20)(H2,23,24,25)/p-3.
What are the key properties of [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate?
[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate has a molecular weight of 481.31 g/mol, XLogP of -2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate is sourced from PubChem (CID 161284517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).