[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate

C16H24N2O6P- — CID 153493659

IUPAC[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate
SMILESC/C(=C\P(=O)([O-])O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C16H25N2O6P/c1-9-7-18(15(20)17-14(9)19)12-6-11(16(3,4)5)13(24-12)10(2)8-25(21,22)23/h7-8,11-13H,6H2,1-5H3,(H,17,19,20)(H2,21,22,23)/p-1/b10-8+/t11?,12-,13-/m1/s1
InChIKeySLQJUSZUFTYYHU-ZUDYWFQLSA-M
MW371.35 g/mol
LogP1.24
Rot. Bonds3

About [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate

[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate (PubChem CID 153493659) has the molecular formula C16H24N2O6P- and a molecular weight of 371.35 g/mol. Its IUPAC name is [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate
PubChem CID153493659
Molecular FormulaC16H24N2O6P-
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Name[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate
SMILESC/C(=C\P(=O)([O-])O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C
InChIInChI=1S/C16H25N2O6P/c1-9-7-18(15(20)17-14(9)19)12-6-11(16(3,4)5)13(24-12)10(2)8-25(21,22)23/h7-8,11-13H,6H2,1-5H3,(H,17,19,20)(H2,21,22,23)/p-1/b10-8+/t11?,12-,13-/m1/s1
InChIKeySLQJUSZUFTYYHU-ZUDYWFQLSA-M
XLogP1.24
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethynylphosphinic acid
CID 146869382
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
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
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 146077738
[(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
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate?
The IUPAC name of [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate (CID 153493659) is [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate.
What is the SMILES notation for [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate?
The canonical SMILES for [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate is C/C(=C\P(=O)([O-])O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1C(C)(C)C.
What is the InChIKey of [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate?
The InChIKey is SLQJUSZUFTYYHU-ZUDYWFQLSA-M. The full InChI is InChI=1S/C16H25N2O6P/c1-9-7-18(15(20)17-14(9)19)12-6-11(16(3,4)5)13(24-12)10(2)8-25(21,22)23/h7-8,11-13H,6H2,1-5H3,(H,17,19,20)(H2,21,22,23)/p-1/b10-8+/t11?,12-,13-/m1/s1.
What are the key properties of [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate?
[(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate has a molecular weight of 371.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,5R)-3-tert-butyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-1-enyl]-hydroxyphosphinate is sourced from PubChem (CID 153493659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).