[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid

C16H23N2O6P — CID 146869382

IUPAC[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid
SMILESC#CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C16H23N2O6P/c1-6-25(21,22)23-9-12-11(16(3,4)5)7-13(24-12)18-8-10(2)14(19)17-15(18)20/h1,8,11-13H,7,9H2,2-5H3,(H,21,22)(H,17,19,20)/t11?,12-,13-/m1/s1
InChIKeySNNMOXRFEVKRHW-VFRRUGBOSA-N
MW370.34 g/mol
LogP1.59
Rot. Bonds4

About [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid

[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid (PubChem CID 146869382) has the molecular formula C16H23N2O6P and a molecular weight of 370.34 g/mol. Its IUPAC name is [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid.

Molecular Properties

Compound Name[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid
PubChem CID146869382
Molecular FormulaC16H23N2O6P
Molecular Weight370.34 g/mol
Exact Mass370.13
IUPAC Name[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid
SMILESC#CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C16H23N2O6P/c1-6-25(21,22)23-9-12-11(16(3,4)5)7-13(24-12)18-8-10(2)14(19)17-15(18)20/h1,8,11-13H,7,9H2,2-5H3,(H,21,22)(H,17,19,20)/t11?,12-,13-/m1/s1
InChIKeySNNMOXRFEVKRHW-VFRRUGBOSA-N
XLogP1.59
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate
CID 87854987
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid?
The IUPAC name of [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid (CID 146869382) is [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid.
What is the SMILES notation for [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid?
The canonical SMILES for [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid is C#CP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C.
What is the InChIKey of [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid?
The InChIKey is SNNMOXRFEVKRHW-VFRRUGBOSA-N. The full InChI is InChI=1S/C16H23N2O6P/c1-6-25(21,22)23-9-12-11(16(3,4)5)7-13(24-12)18-8-10(2)14(19)17-15(18)20/h1,8,11-13H,7,9H2,2-5H3,(H,21,22)(H,17,19,20)/t11?,12-,13-/m1/s1.
What are the key properties of [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid?
[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid has a molecular weight of 370.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid is sourced from PubChem (CID 146869382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).