methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate

C17H27N6O7PS — CID 22898373

IUPACmethyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(C=S)OCC1OC(N2C(=O)NC(=O)C(C)(C)C2C)CC1N=[N+]=[N-]
InChIInChI=1S/C17H27N6O7PS/c1-9(14(24)28-5)21-31(27,8-32)29-7-12-11(20-22-18)6-13(30-12)23-10(2)17(3,4)15(25)19-16(23)26/h8-13H,6-7H2,1-5H3,(H,21,27)(H,19,25,26)
InChIKeyWRFXIIZWEBDBPT-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.06
Rot. Bonds9

About methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate

methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate (PubChem CID 22898373) has the molecular formula C17H27N6O7PS and a molecular weight of 490.48 g/mol. Its IUPAC name is methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate
PubChem CID22898373
Molecular FormulaC17H27N6O7PS
Molecular Weight490.48 g/mol
Exact Mass490.14
IUPAC Namemethyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(C=S)OCC1OC(N2C(=O)NC(=O)C(C)(C)C2C)CC1N=[N+]=[N-]
InChIInChI=1S/C17H27N6O7PS/c1-9(14(24)28-5)21-31(27,8-32)29-7-12-11(20-22-18)6-13(30-12)23-10(2)17(3,4)15(25)19-16(23)26/h8-13H,6-7H2,1-5H3,(H,21,27)(H,19,25,26)
InChIKeyWRFXIIZWEBDBPT-UHFFFAOYSA-N
XLogP2.06
TPSA172.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-formylphosphoryl]amino]-3-phenylpropanoate
CID 22898370
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
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 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
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
ethyl (2S)-2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 155273766
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate
CID 11814005
[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
[[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
CID 59008702
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]phosphonamidic acid
CID 10528463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate (CID 22898373) is methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(C=S)OCC1OC(N2C(=O)NC(=O)C(C)(C)C2C)CC1N=[N+]=[N-].
What is the InChIKey of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate?
The InChIKey is WRFXIIZWEBDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O7PS/c1-9(14(24)28-5)21-31(27,8-32)29-7-12-11(20-22-18)6-13(30-12)23-10(2)17(3,4)15(25)19-16(23)26/h8-13H,6-7H2,1-5H3,(H,21,27)(H,19,25,26).
What are the key properties of methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate?
methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate has a molecular weight of 490.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate is sourced from PubChem (CID 22898373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).