(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate

C51H64F3N9O17P2 — CID 160818689

IUPAC(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate
SMILESN.O.O=C(/C=C/c1cccc(CNC(=O)C(F)(F)F)c1)OC1C(=O)CCC1=O.[3H]POCC1OC(n2cc(/C=C/CN)c(=O)[nH]c2=O)CC1O.[3H]POCC1OC(n2cc(/C=C/CNC(=O)/C=C/c3cccc(CN)c3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C22H27N4O6P.C17H14F3NO5.C12H18N3O5P.H3N.H2O/c23-11-15-4-1-3-14(9-15)6-7-19(28)24-8-2-5-16-12-26(22(30)25-21(16)29)20-10-17(27)18(32-20)13-31-33;18-17(19,20)16(25)21-9-11-3-1-2-10(8-11)4-7-14(24)26-15-12(22)5-6-13(15)23;13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(20-10)6-19-21;;/h1-7,9,12,17-18,20,27H,8,10-11,13,23,33H2,(H,24,28)(H,25,29,30);1-4,7-8,15H,5-6,9H2,(H,21,25);1-2,5,8-10,16H,3-4,6,13,21H2,(H,14,17,18);1H3;1H2/b5-2+,7-6+;7-4+;2-1+;;/i33T;;21T;;
InChIKeyIKDUHQPQDMRUNT-BFFYFLSTSA-N
MW1198.08 g/mol
LogP0.32
Rot. Bonds21

About (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate

(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate (PubChem CID 160818689) has the molecular formula C51H64F3N9O17P2 and a molecular weight of 1198.08 g/mol. Its IUPAC name is (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate.

Molecular Properties

Compound Name(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate
PubChem CID160818689
Molecular FormulaC51H64F3N9O17P2
Molecular Weight1198.08 g/mol
Exact Mass1197.40
IUPAC Name(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate
SMILESN.O.O=C(/C=C/c1cccc(CNC(=O)C(F)(F)F)c1)OC1C(=O)CCC1=O.[3H]POCC1OC(n2cc(/C=C/CN)c(=O)[nH]c2=O)CC1O.[3H]POCC1OC(n2cc(/C=C/CNC(=O)/C=C/c3cccc(CN)c3)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C22H27N4O6P.C17H14F3NO5.C12H18N3O5P.H3N.H2O/c23-11-15-4-1-3-14(9-15)6-7-19(28)24-8-2-5-16-12-26(22(30)25-21(16)29)20-10-17(27)18(32-20)13-31-33;18-17(19,20)16(25)21-9-11-3-1-2-10(8-11)4-7-14(24)26-15-12(22)5-6-13(15)23;13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(20-10)6-19-21;;/h1-7,9,12,17-18,20,27H,8,10-11,13,23,33H2,(H,24,28)(H,25,29,30);1-4,7-8,15H,5-6,9H2,(H,21,25);1-2,5,8-10,16H,3-4,6,13,21H2,(H,14,17,18);1H3;1H2/b5-2+,7-6+;7-4+;2-1+;;/i33T;;21T;;
InChIKeyIKDUHQPQDMRUNT-BFFYFLSTSA-N
XLogP0.32
TPSA424.28 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.08
LogP ≤ 50.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate with MolForge

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Related Compounds

(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 123144001
5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58672729
(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
CID 15484915
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90974054
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
CID 91377849
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate
CID 102083176
[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58672788
N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 123979274
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate?
The IUPAC name of (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate (CID 160818689) is (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate.
What is the SMILES notation for (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate?
The canonical SMILES for (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate is N.O.O=C(/C=C/c1cccc(CNC(=O)C(F)(F)F)c1)OC1C(=O)CCC1=O.[3H]POCC1OC(n2cc(/C=C/CN)c(=O)[nH]c2=O)CC1O.[3H]POCC1OC(n2cc(/C=C/CNC(=O)/C=C/c3cccc(CN)c3)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate?
The InChIKey is IKDUHQPQDMRUNT-BFFYFLSTSA-N. The full InChI is InChI=1S/C22H27N4O6P.C17H14F3NO5.C12H18N3O5P.H3N.H2O/c23-11-15-4-1-3-14(9-15)6-7-19(28)24-8-2-5-16-12-26(22(30)25-21(16)29)20-10-17(27)18(32-20)13-31-33;18-17(19,20)16(25)21-9-11-3-1-2-10(8-11)4-7-14(24)26-15-12(22)5-6-13(15)23;13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(20-10)6-19-21;;/h1-7,9,12,17-18,20,27H,8,10-11,13,23,33H2,(H,24,28)(H,25,29,30);1-4,7-8,15H,5-6,9H2,(H,21,25);1-2,5,8-10,16H,3-4,6,13,21H2,(H,14,17,18);1H3;1H2/b5-2+,7-6+;7-4+;2-1+;;/i33T;;21T;;.
What are the key properties of (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate?
(E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate has a molecular weight of 1198.08 g/mol, XLogP of 0.32, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(aminomethyl)phenyl]-N-[(E)-3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]prop-2-enamide;5-[(E)-3-aminoprop-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;azane;(2,5-dioxocyclopentyl) (E)-3-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enoate;hydrate is sourced from PubChem (CID 160818689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).