[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate

C45H45N7O20P2-2 — CID 158181735

IUPAC[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
SMILESC=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)COC1[C@@H]2OP(C)(=O)[O-].CC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)[nH]c3=O)O1)[C@@H]2OP(C)(=O)[O-]
InChIInChI=1S/C23H25N2O8P.C22H22N5O12P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16;1-3-22-11-37-16(17(22)39-40(2,35)36)20(38-22)25-10-12(18(28)24-21(25)30)5-4-8-23-19(29)14-7-6-13(26(31)32)9-15(14)27(33)34/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29);6-7,9-10,16-17,20H,3,8,11H2,1-2H3,(H,23,29)(H,35,36)(H,24,28,30)/p-2/t18?,19-,21+,23+;16?,17-,20+,22+/m00/s1
InChIKeyFYRDUGYPCKOABI-MVFWMSNCSA-L
MW1065.83 g/mol
LogP0.89
Rot. Bonds14

About [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate

[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate (PubChem CID 158181735) has the molecular formula C45H45N7O20P2-2 and a molecular weight of 1065.83 g/mol. Its IUPAC name is [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate.

Molecular Properties

Compound Name[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
PubChem CID158181735
Molecular FormulaC45H45N7O20P2-2
Molecular Weight1065.83 g/mol
Exact Mass1065.22
IUPAC Name[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
SMILESC=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)COC1[C@@H]2OP(C)(=O)[O-].CC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)[nH]c3=O)O1)[C@@H]2OP(C)(=O)[O-]
InChIInChI=1S/C23H25N2O8P.C22H22N5O12P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16;1-3-22-11-37-16(17(22)39-40(2,35)36)20(38-22)25-10-12(18(28)24-21(25)30)5-4-8-23-19(29)14-7-6-13(26(31)32)9-15(14)27(33)34/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29);6-7,9-10,16-17,20H,3,8,11H2,1-2H3,(H,23,29)(H,35,36)(H,24,28,30)/p-2/t18?,19-,21+,23+;16?,17-,20+,22+/m00/s1
InChIKeyFYRDUGYPCKOABI-MVFWMSNCSA-L
XLogP0.89
TPSA364.52 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.83
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate with MolForge

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Related Compounds

[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 158181733
[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 71042284
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
CID 159835667
N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane
CID 162228519
4-amino-1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one;1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 159443570
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 23729557
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
CID 159283519
N-[3-[1-[(1R,3R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]pyrene-1-carboxamide;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;N-[3-[1-[(1R,3R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
CID 160849317
N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide;(2S)-N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide;N-[3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]dodecanamide
CID 159458289

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?
The IUPAC name of [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate (CID 158181735) is [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate.
What is the SMILES notation for [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?
The canonical SMILES for [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate is C=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)COC1[C@@H]2OP(C)(=O)[O-].CC[C@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)[nH]c3=O)O1)[C@@H]2OP(C)(=O)[O-].
What is the InChIKey of [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?
The InChIKey is FYRDUGYPCKOABI-MVFWMSNCSA-L. The full InChI is InChI=1S/C23H25N2O8P.C22H22N5O12P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16;1-3-22-11-37-16(17(22)39-40(2,35)36)20(38-22)25-10-12(18(28)24-21(25)30)5-4-8-23-19(29)14-7-6-13(26(31)32)9-15(14)27(33)34/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29);6-7,9-10,16-17,20H,3,8,11H2,1-2H3,(H,23,29)(H,35,36)(H,24,28,30)/p-2/t18?,19-,21+,23+;16?,17-,20+,22+/m00/s1.
What are the key properties of [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?
[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate has a molecular weight of 1065.83 g/mol, XLogP of 0.89, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate is sourced from PubChem (CID 158181735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).