[(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate

C21H25N2O10P — CID 169177181

About [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate

[(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate (PubChem CID 169177181) has the molecular formula C21H25N2O10P and a molecular weight of 496.41 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
• PubChem CID: 169177181
• Molecular Formula: C21H25N2O10P
• Molecular Weight: 496.41 g/mol
• Exact Mass: 496.12
• IUPAC Name: [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
• SMILES: COC(=O)C(C)NP(=O)(OCC1OC(OC(=O)c2cccnc2)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H25N2O10P/c1-13(19(26)29-2)23-34(28,33-15-8-4-3-5-9-15)30-12-16-17(24)18(25)21(31-16)32-20(27)14-7-6-10-22-11-14/h3-11,13,16-18,21,24-25H,12H2,1-2H3,(H,23,28)/t13?,16?,17-,18-,21?,34?/m1/s1
• InChIKey: UFTXZXBGGHRUTB-YKAJBADVSA-N
• XLogP: 1.04
• TPSA: 162.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate?

The IUPAC name of [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate (CID 169177181) is [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate?

The canonical SMILES for [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate is COC(=O)C(C)NP(=O)(OCC1OC(OC(=O)c2cccnc2)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate?

The InChIKey is UFTXZXBGGHRUTB-YKAJBADVSA-N. The full InChI is InChI=1S/C21H25N2O10P/c1-13(19(26)29-2)23-34(28,33-15-8-4-3-5-9-15)30-12-16-17(24)18(25)21(31-16)32-20(27)14-7-6-10-22-11-14/h3-11,13,16-18,21,24-25H,12H2,1-2H3,(H,23,28)/t13?,16?,17-,18-,21?,34?/m1/s1.

What are the key properties of [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate?

[(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate has a molecular weight of 496.41 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 169177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).