[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite

C17H30NO5P — CID 159230428

IUPAC[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])O[C@H](CCC)[C@H]1O[C@H]([3H])C[C@@H]1C
InChIInChI=1S/C17H30NO5P/c1-5-6-16(17-13(2)7-10-20-17)23-24(21-12-9-18-4)22-15-8-11-19-14(15)3/h13-17H,5-12H2,1-3H3/t13-,14+,15-,16+,17-,24?/m0/s1/i3D,10T,11T/t10-,11-,13+,14-,15+,16-,17+,24?/m1
InChIKeyUYXPREPATXYOFQ-ATMQCEQTSA-N
MW364.43 g/mol
LogP3.95
Rot. Bonds11

About [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite

[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite (PubChem CID 159230428) has the molecular formula C17H30NO5P and a molecular weight of 364.43 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite
PubChem CID159230428
Molecular FormulaC17H30NO5P
Molecular Weight364.43 g/mol
Exact Mass364.21
IUPAC Name[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])O[C@H](CCC)[C@H]1O[C@H]([3H])C[C@@H]1C
InChIInChI=1S/C17H30NO5P/c1-5-6-16(17-13(2)7-10-20-17)23-24(21-12-9-18-4)22-15-8-11-19-14(15)3/h13-17H,5-12H2,1-3H3/t13-,14+,15-,16+,17-,24?/m0/s1/i3D,10T,11T/t10-,11-,13+,14-,15+,16-,17+,24?/m1
InChIKeyUYXPREPATXYOFQ-ATMQCEQTSA-N
XLogP3.95
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite?
The IUPAC name of [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite (CID 159230428) is [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite.
What is the SMILES notation for [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite?
The canonical SMILES for [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite is [2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])O[C@H](CCC)[C@H]1O[C@H]([3H])C[C@@H]1C.
What is the InChIKey of [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite?
The InChIKey is UYXPREPATXYOFQ-ATMQCEQTSA-N. The full InChI is InChI=1S/C17H30NO5P/c1-5-6-16(17-13(2)7-10-20-17)23-24(21-12-9-18-4)22-15-8-11-19-14(15)3/h13-17H,5-12H2,1-3H3/t13-,14+,15-,16+,17-,24?/m0/s1/i3D,10T,11T/t10-,11-,13+,14-,15+,16-,17+,24?/m1.
What are the key properties of [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite?
[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite has a molecular weight of 364.43 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl [(1R)-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] phosphite is sourced from PubChem (CID 159230428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).