[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate

C22H36N3O9P — CID 144767241

IUPAC[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate
SMILESCN(/C=C\C(N)=N\C=O)C1CCC(COP(OCOC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H36N3O9P/c1-21(2,3)18(27)30-14-32-35(20(29)34-19(28)22(4,5)6)31-12-15-8-9-17(33-15)25(7)11-10-16(23)24-13-26/h10-11,13,15,17H,8-9,12,14H2,1-7H3,(H2,23,24,26)/b11-10-
InChIKeyZKDFIPCQRIGYLT-KHPPLWFESA-N
MW517.52 g/mol
LogP3.05
Rot. Bonds11

About [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate

[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 144767241) has the molecular formula C22H36N3O9P and a molecular weight of 517.52 g/mol. Its IUPAC name is [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID144767241
Molecular FormulaC22H36N3O9P
Molecular Weight517.52 g/mol
Exact Mass517.22
IUPAC Name[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate
SMILESCN(/C=C\C(N)=N\C=O)C1CCC(COP(OCOC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H36N3O9P/c1-21(2,3)18(27)30-14-32-35(20(29)34-19(28)22(4,5)6)31-12-15-8-9-17(33-15)25(7)11-10-16(23)24-13-26/h10-11,13,15,17H,8-9,12,14H2,1-7H3,(H2,23,24,26)/b11-10-
InChIKeyZKDFIPCQRIGYLT-KHPPLWFESA-N
XLogP3.05
TPSA156.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate (CID 144767241) is [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate is CN(/C=C\C(N)=N\C=O)C1CCC(COP(OCOC(=O)C(C)(C)C)C(=O)OC(=O)C(C)(C)C)O1.
What is the InChIKey of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZKDFIPCQRIGYLT-KHPPLWFESA-N. The full InChI is InChI=1S/C22H36N3O9P/c1-21(2,3)18(27)30-14-32-35(20(29)34-19(28)22(4,5)6)31-12-15-8-9-17(33-15)25(7)11-10-16(23)24-13-26/h10-11,13,15,17H,8-9,12,14H2,1-7H3,(H2,23,24,26)/b11-10-.
What are the key properties of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate?
[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 517.52 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 144767241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).