methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate

C20H31N6O9PS — CID 10951875

IUPACmethyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H31N6O9PS/c1-12-10-26(19(30)23-17(12)28)15-8-13(24-25-21)14(35-15)11-34-36(31,22-9-16(27)32-5)33-6-7-37-18(29)20(2,3)4/h10,13-15H,6-9,11H2,1-5H3,(H,22,31)(H,23,28,30)/t13-,14+,15+,36?/m0/s1
InChIKeyANGLIEUTCYTADO-SSHVKWDBSA-N
MW562.54 g/mol
LogP2.02
Rot. Bonds12

About methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate (PubChem CID 10951875) has the molecular formula C20H31N6O9PS and a molecular weight of 562.54 g/mol. Its IUPAC name is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate
PubChem CID10951875
Molecular FormulaC20H31N6O9PS
Molecular Weight562.54 g/mol
Exact Mass562.16
IUPAC Namemethyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H31N6O9PS/c1-12-10-26(19(30)23-17(12)28)15-8-13(24-25-21)14(35-15)11-34-36(31,22-9-16(27)32-5)33-6-7-37-18(29)20(2,3)4/h10,13-15H,6-9,11H2,1-5H3,(H,22,31)(H,23,28,30)/t13-,14+,15+,36?/m0/s1
InChIKeyANGLIEUTCYTADO-SSHVKWDBSA-N
XLogP2.02
TPSA203.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]acetate
CID 3011018
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
CID 11812375
CID 11455863
CID 11455863
methyl 2-[[[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 58665031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate (CID 10951875) is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate is COC(=O)CNP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate?
The InChIKey is ANGLIEUTCYTADO-SSHVKWDBSA-N. The full InChI is InChI=1S/C20H31N6O9PS/c1-12-10-26(19(30)23-17(12)28)15-8-13(24-25-21)14(35-15)11-34-36(31,22-9-16(27)32-5)33-6-7-37-18(29)20(2,3)4/h10,13-15H,6-9,11H2,1-5H3,(H,22,31)(H,23,28,30)/t13-,14+,15+,36?/m0/s1.
What are the key properties of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate?
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate has a molecular weight of 562.54 g/mol, XLogP of 2.02, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]acetate is sourced from PubChem (CID 10951875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).