[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

C16H25N4O8P — CID 88946939

IUPAC[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(=O)O
InChIInChI=1S/C16H25N4O8P/c1-26-9-12-11(28-29(2,24)25)7-14(27-12)20-8-10(15(22)19-16(20)23)3-4-13(21)18-6-5-17/h3-4,8,11-12,14H,5-7,9,17H2,1-2H3,(H,18,21)(H,24,25)(H,19,22,23)/b4-3+/t11?,12-,14-/m1/s1
InChIKeyMEFTYTKHOONGMP-IXMKGKTESA-N
MW432.37 g/mol
LogP-1.24
Rot. Bonds9

About [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 88946939) has the molecular formula C16H25N4O8P and a molecular weight of 432.37 g/mol. Its IUPAC name is [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
PubChem CID88946939
Molecular FormulaC16H25N4O8P
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(=O)O
InChIInChI=1S/C16H25N4O8P/c1-26-9-12-11(28-29(2,24)25)7-14(27-12)20-8-10(15(22)19-16(20)23)3-4-13(21)18-6-5-17/h3-4,8,11-12,14H,5-7,9,17H2,1-2H3,(H,18,21)(H,24,25)(H,19,22,23)/b4-3+/t11?,12-,14-/m1/s1
InChIKeyMEFTYTKHOONGMP-IXMKGKTESA-N
XLogP-1.24
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 140963987
[(2R,3R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243751
[(2R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243159
[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 159259314
cyclopentane;[5-[5-[(E)-3-[6-(cyclopentanecarbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;iron
CID 162294503
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 59274358
[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 90963199
5-ethenyl-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;prop-2-en-1-ol
CID 90785140
[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 130245063
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
CID 88742553

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (CID 88946939) is [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is COC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(=O)O.
What is the InChIKey of [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The InChIKey is MEFTYTKHOONGMP-IXMKGKTESA-N. The full InChI is InChI=1S/C16H25N4O8P/c1-26-9-12-11(28-29(2,24)25)7-14(27-12)20-8-10(15(22)19-16(20)23)3-4-13(21)18-6-5-17/h3-4,8,11-12,14H,5-7,9,17H2,1-2H3,(H,18,21)(H,24,25)(H,19,22,23)/b4-3+/t11?,12-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 432.37 g/mol, XLogP of -1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 88946939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).