methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C20H24N3O7PS — CID 11190835

IUPACmethyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=S)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C20H24N3O7PS/c1-13-11-23(20(26)21-18(13)24)17-10-9-16(29-17)12-28-31(32,22-14(2)19(25)27-3)30-15-7-5-4-6-8-15/h4-11,14,16-17H,12H2,1-3H3,(H,22,32)(H,21,24,26)/t14-,16+,17-,31?/m1/s1
InChIKeyBDIHVLJBORYFPF-NPAWJQJHSA-N
MW481.47 g/mol
LogP1.77
Rot. Bonds9

About methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 11190835) has the molecular formula C20H24N3O7PS and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID11190835
Molecular FormulaC20H24N3O7PS
Molecular Weight481.47 g/mol
Exact Mass481.11
IUPAC Namemethyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=S)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C20H24N3O7PS/c1-13-11-23(20(26)21-18(13)24)17-10-9-16(29-17)12-28-31(32,22-14(2)19(25)27-3)30-15-7-5-4-6-8-15/h4-11,14,16-17H,12H2,1-3H3,(H,22,32)(H,21,24,26)/t14-,16+,17-,31?/m1/s1
InChIKeyBDIHVLJBORYFPF-NPAWJQJHSA-N
XLogP1.77
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 56590083
methyl (2S)-2-[[(2-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 516170
acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 169257159
methyl 2-[[(4-acetylphenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 23277438
methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 101041804
3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 100930246
methyl 2-amino-3-[4-[[(1-methoxy-1-oxopropan-2-yl)amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphenyl]propanoate
CID 101011649
methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 56849747
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
CID 5480665
naphthalen-1-ylmethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5481210
(4S)-5-methoxy-4-[methyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-5-oxopentanoic acid
CID 101009237
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione;(2S)-2-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoic acid;methane;methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 159223262

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 11190835) is methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is COC(=O)[C@@H](C)NP(=S)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is BDIHVLJBORYFPF-NPAWJQJHSA-N. The full InChI is InChI=1S/C20H24N3O7PS/c1-13-11-23(20(26)21-18(13)24)17-10-9-16(29-17)12-28-31(32,22-14(2)19(25)27-3)30-15-7-5-4-6-8-15/h4-11,14,16-17H,12H2,1-3H3,(H,22,32)(H,21,24,26)/t14-,16+,17-,31?/m1/s1.
What are the key properties of methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 481.47 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 11190835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).