1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione

C21H34N3O5P — CID 159880591

IUPAC1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
SMILES[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCC[C@H](N2C=CC(=O)CC2=O)O1
InChIInChI=1S/C21H34N3O5P/c1-16(2)24(17(3)4)30(27-13-11-22-6)28-15-21(5)10-7-8-20(29-21)23-12-9-18(25)14-19(23)26/h9,12,16-17,20H,7-8,10-11,13-15H2,1-5H3/t20-,21+,30?/m1/s1/i5D
InChIKeyDJLPCOFBDAQBJJ-QBHVPRBGSA-N
MW440.50 g/mol
LogP3.88
Rot. Bonds11

About 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione

1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione (PubChem CID 159880591) has the molecular formula C21H34N3O5P and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
PubChem CID159880591
Molecular FormulaC21H34N3O5P
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
SMILES[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCC[C@H](N2C=CC(=O)CC2=O)O1
InChIInChI=1S/C21H34N3O5P/c1-16(2)24(17(3)4)30(27-13-11-22-6)28-15-21(5)10-7-8-20(29-21)23-12-9-18(25)14-19(23)26/h9,12,16-17,20H,7-8,10-11,13-15H2,1-5H3/t20-,21+,30?/m1/s1/i5D
InChIKeyDJLPCOFBDAQBJJ-QBHVPRBGSA-N
XLogP3.88
TPSA72.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione (CID 159880591) is 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione is [2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CCC[C@H](N2C=CC(=O)CC2=O)O1.
What is the InChIKey of 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione?
The InChIKey is DJLPCOFBDAQBJJ-QBHVPRBGSA-N. The full InChI is InChI=1S/C21H34N3O5P/c1-16(2)24(17(3)4)30(27-13-11-22-6)28-15-21(5)10-7-8-20(29-21)23-12-9-18(25)14-19(23)26/h9,12,16-17,20H,7-8,10-11,13-15H2,1-5H3/t20-,21+,30?/m1/s1/i5D.
What are the key properties of 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione?
1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione has a molecular weight of 440.50 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 159880591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).