(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

C19H27I2N2O6PS — CID 139513895

About (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 139513895) has the molecular formula C19H27I2N2O6PS and a molecular weight of 696.28 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• PubChem CID: 139513895
• Molecular Formula: C19H27I2N2O6PS
• Molecular Weight: 696.28 g/mol
• Exact Mass: 695.94
• IUPAC Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COSP(I)I
• InChI: InChI=1S/C19H27I2N2O6PS/c1-25-12-23-17(11-29-31-30(20)21)19(18(23)24,28-13-26-2)10-15-9-16(5-7-22-15)27-8-6-14-3-4-14/h5,7,9,14,17H,3-4,6,8,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: CCWZSMCWVBEDQB-PKOBYXMFSA-N
• XLogP: 4.74
• TPSA: 79.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.28
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 139513895) is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COSP(I)I.

What is the InChIKey of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The InChIKey is CCWZSMCWVBEDQB-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H27I2N2O6PS/c1-25-12-23-17(11-29-31-30(20)21)19(18(23)24,28-13-26-2)10-15-9-16(5-7-22-15)27-8-6-14-3-4-14/h5,7,9,14,17H,3-4,6,8,10-13H2,1-2H3/t17-,19+/m0/s1.

What are the key properties of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 696.28 g/mol, XLogP of 4.74, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 139513895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).