N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid

C16H22N3O10P — CID 56849746

IUPACN,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
SMILESCOC(=O)CN(CC(=O)OC)P(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H22N3O10P/c1-10-6-19(16(23)17-15(10)22)12-5-4-11(29-12)9-28-30(24,25)18(7-13(20)26-2)8-14(21)27-3/h4-6,11-12H,7-9H2,1-3H3,(H,24,25)(H,17,22,23)/t11-,12+/m0/s1
InChIKeyPQHNDAJLBXUFLJ-NWDGAFQWSA-N
MW447.34 g/mol
LogP-0.94
Rot. Bonds9

About N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid

N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid (PubChem CID 56849746) has the molecular formula C16H22N3O10P and a molecular weight of 447.34 g/mol. Its IUPAC name is N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
PubChem CID56849746
Molecular FormulaC16H22N3O10P
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC NameN,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
SMILESCOC(=O)CN(CC(=O)OC)P(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C16H22N3O10P/c1-10-6-19(16(23)17-15(10)22)12-5-4-11(29-12)9-28-30(24,25)18(7-13(20)26-2)8-14(21)27-3/h4-6,11-12H,7-9H2,1-3H3,(H,24,25)(H,17,22,23)/t11-,12+/m0/s1
InChIKeyPQHNDAJLBXUFLJ-NWDGAFQWSA-N
XLogP-0.94
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid 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 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
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
CID 170224308
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050
[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate
CID 164685932
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
[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid
CID 162646049
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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?
The IUPAC name of N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid (CID 56849746) is N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid.
What is the SMILES notation for N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?
The canonical SMILES for N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid is COC(=O)CN(CC(=O)OC)P(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?
The InChIKey is PQHNDAJLBXUFLJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N3O10P/c1-10-6-19(16(23)17-15(10)22)12-5-4-11(29-12)9-28-30(24,25)18(7-13(20)26-2)8-14(21)27-3/h4-6,11-12H,7-9H2,1-3H3,(H,24,25)(H,17,22,23)/t11-,12+/m0/s1.
What are the key properties of N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?
N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid has a molecular weight of 447.34 g/mol, XLogP of -0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 56849746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).