3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C52H70N13O12P — CID 165044491

About 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 165044491) has the molecular formula C52H70N13O12P and a molecular weight of 1100.18 g/mol. Its IUPAC name is 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• PubChem CID: 165044491
• Molecular Formula: C52H70N13O12P
• Molecular Weight: 1100.18 g/mol
• Exact Mass: 1099.50
• IUPAC Name: 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• SMILES: C.C.NCCC1COC1.O=C(CCCC1COC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C1COC1.[C-]#[N+]C=C1COC1.[C-]#[N+]CP(C)(=O)OCC
• InChI: InChI=1S/C19H21N5O3.C13H11N5O3.C5H10NO2P.C5H5NO.C5H11NO.C3H4O2.2CH4/c25-15(3-1-2-12-9-26-10-12)17-14-8-24(7-5-16(14)27-23-17)19-13-4-6-20-18(13)21-11-22-19;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4-8-9(3,7)5-6-2;1-6-2-5-3-7-4-5;6-2-1-5-3-7-4-5;4-3-1-5-2-3;;/h4,6,11-12H,1-3,5,7-10H2,(H,20,21,22);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4-5H2,1,3H3;2H,3-4H2;5H,1-4,6H2;1-2H2;2*1H4
• InChIKey: ORACHWNJZJZDDI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 311.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.18
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The IUPAC name of 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 165044491) is 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The canonical SMILES for 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is C.C.NCCC1COC1.O=C(CCCC1COC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C1COC1.[C-]#[N+]C=C1COC1.[C-]#[N+]CP(C)(=O)OCC.

What is the InChIKey of 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The InChIKey is ORACHWNJZJZDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3.C13H11N5O3.C5H10NO2P.C5H5NO.C5H11NO.C3H4O2.2CH4/c25-15(3-1-2-12-9-26-10-12)17-14-8-24(7-5-16(14)27-23-17)19-13-4-6-20-18(13)21-11-22-19;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-4-8-9(3,7)5-6-2;1-6-2-5-3-7-4-5;6-2-1-5-3-7-4-5;4-3-1-5-2-3;;/h4,6,11-12H,1-3,5,7-10H2,(H,20,21,22);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);4-5H2,1,3H3;2H,3-4H2;5H,1-4,6H2;1-2H2;2*1H4.

What are the key properties of 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 1100.18 g/mol, XLogP of 7.18, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(isocyanomethylidene)oxetane;1-[isocyanomethyl(methyl)phosphoryl]oxyethane;methane;oxetan-3-one;2-(oxetan-3-yl)ethanamine;4-(oxetan-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165044491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).