(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

C17H27N4O7P — CID 58271323

IUPAC(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(C)=O
InChIInChI=1S/C17H27N4O7P/c1-26-10-13-12(28-29(2,3)25)8-15(27-13)21-9-11(16(23)20-17(21)24)4-5-14(22)19-7-6-18/h4-5,9,12-13,15H,6-8,10,18H2,1-3H3,(H,19,22)(H,20,23,24)/b5-4+/t12?,13-,15-/m1/s1
InChIKeyQBASFDAPUSZPMD-LOYDEBBBSA-N
MW430.40 g/mol
LogP-0.52
Rot. Bonds9

About (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide (PubChem CID 58271323) has the molecular formula C17H27N4O7P and a molecular weight of 430.40 g/mol. Its IUPAC name is (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
PubChem CID58271323
Molecular FormulaC17H27N4O7P
Molecular Weight430.40 g/mol
Exact Mass430.16
IUPAC Name(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(C)=O
InChIInChI=1S/C17H27N4O7P/c1-26-10-13-12(28-29(2,3)25)8-15(27-13)21-9-11(16(23)20-17(21)24)4-5-14(22)19-7-6-18/h4-5,9,12-13,15H,6-8,10,18H2,1-3H3,(H,19,22)(H,20,23,24)/b5-4+/t12?,13-,15-/m1/s1
InChIKeyQBASFDAPUSZPMD-LOYDEBBBSA-N
XLogP-0.52
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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

[(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
(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
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
[(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
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
5-ethenyl-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;prop-2-en-1-ol
CID 90785140
[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
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
CID 88742553
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
CID 87172321

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is COC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCN)c(=O)[nH]c2=O)CC1OP(C)(C)=O.
What is the InChIKey of (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The InChIKey is QBASFDAPUSZPMD-LOYDEBBBSA-N. The full InChI is InChI=1S/C17H27N4O7P/c1-26-10-13-12(28-29(2,3)25)8-15(27-13)21-9-11(16(23)20-17(21)24)4-5-14(22)19-7-6-18/h4-5,9,12-13,15H,6-8,10,18H2,1-3H3,(H,19,22)(H,20,23,24)/b5-4+/t12?,13-,15-/m1/s1.
What are the key properties of (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide has a molecular weight of 430.40 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 58271323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).