2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate

C35H40F2N5O12P — CID 139376589

IUPAC2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
SMILESCOc1cc(OC)c2oc(COC(=O)Nc3ccn([C@@H]4O[C@H](COP(NCC(=O)OCCN5CCOCC5)Oc5ccccc5)CC4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C35H40F2N5O12P/c1-46-25-16-23-17-26(52-31(23)28(18-25)47-2)21-50-34(45)40-29-8-9-42(33(44)39-29)32-35(36,37)19-27(53-32)22-51-55(54-24-6-4-3-5-7-24)38-20-30(43)49-15-12-41-10-13-48-14-11-41/h3-9,16-18,27,32,38H,10-15,19-22H2,1-2H3,(H,39,40,44,45)/t27-,32+,55?/m0/s1
InChIKeyNWOJCJRWMGDSSL-GRFUNIPVSA-N
MW791.70 g/mol
LogP4.47
Rot. Bonds17

About 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate

2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (PubChem CID 139376589) has the molecular formula C35H40F2N5O12P and a molecular weight of 791.70 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
PubChem CID139376589
Molecular FormulaC35H40F2N5O12P
Molecular Weight791.70 g/mol
Exact Mass791.24
IUPAC Name2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
SMILESCOc1cc(OC)c2oc(COC(=O)Nc3ccn([C@@H]4O[C@H](COP(NCC(=O)OCCN5CCOCC5)Oc5ccccc5)CC4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C35H40F2N5O12P/c1-46-25-16-23-17-26(52-31(23)28(18-25)47-2)21-50-34(45)40-29-8-9-42(33(44)39-29)32-35(36,37)19-27(53-32)22-51-55(54-24-6-4-3-5-7-24)38-20-30(43)49-15-12-41-10-13-48-14-11-41/h3-9,16-18,27,32,38H,10-15,19-22H2,1-2H3,(H,39,40,44,45)/t27-,32+,55?/m0/s1
InChIKeyNWOJCJRWMGDSSL-GRFUNIPVSA-N
XLogP4.47
TPSA183.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.70
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[[4,4-difluoro-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]-methylamino]acetate
CID 144714790
N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
CID 163670697
2-morpholin-4-ylethyl N-(2-methoxyphenyl)carbamate
CID 3087022
propyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142289099
propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126731144
2-morpholin-4-ylethyl 2-(3-methoxyphenoxy)acetate;hydrochloride
CID 23620383
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate
CID 166880677
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
2-morpholin-4-ylethyl 2-(2-methoxyphenoxy)acetate
CID 23620376
1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one
CID 144827955
4-amino-1-[5-[[methylamino(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]-1,3,5-triazin-2-one
CID 145155260

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate (CID 139376589) is 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is COc1cc(OC)c2oc(COC(=O)Nc3ccn([C@@H]4O[C@H](COP(NCC(=O)OCCN5CCOCC5)Oc5ccccc5)CC4(F)F)c(=O)n3)cc2c1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
The InChIKey is NWOJCJRWMGDSSL-GRFUNIPVSA-N. The full InChI is InChI=1S/C35H40F2N5O12P/c1-46-25-16-23-17-26(52-31(23)28(18-25)47-2)21-50-34(45)40-29-8-9-42(33(44)39-29)32-35(36,37)19-27(53-32)22-51-55(54-24-6-4-3-5-7-24)38-20-30(43)49-15-12-41-10-13-48-14-11-41/h3-9,16-18,27,32,38H,10-15,19-22H2,1-2H3,(H,39,40,44,45)/t27-,32+,55?/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate?
2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate has a molecular weight of 791.70 g/mol, XLogP of 4.47, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[[[(2S,5R)-5-[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 139376589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).