4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate

C19H26N2O8 — CID 159990842

About 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate

4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate (PubChem CID 159990842) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
• PubChem CID: 159990842
• Molecular Formula: C19H26N2O8
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.17
• IUPAC Name: 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
• SMILES: COC(=O)CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C19H26N2O8/c1-11-14(10-27-16(24)7-6-15(23)26-3)29-19(17(11)28-12(2)22)21-8-4-5-13(9-21)18(20)25/h4,8-9,11,14,17,19H,5-7,10H2,1-3H3,(H2,20,25)/t11-,14-,17-,19-/m1/s1
• InChIKey: MVVDQDPUXOODSK-MWKWTDJYSA-N
• XLogP: 0.36
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate (CID 159990842) is 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate?

The InChIKey is MVVDQDPUXOODSK-MWKWTDJYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-11-14(10-27-16(24)7-6-15(23)26-3)29-19(17(11)28-12(2)22)21-8-4-5-13(9-21)18(20)25/h4,8-9,11,14,17,19H,5-7,10H2,1-3H3,(H2,20,25)/t11-,14-,17-,19-/m1/s1.

What are the key properties of 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate?

4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 410.42 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 159990842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).