bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate

C24H31N4O13P+2 — CID 146470911

About bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate

bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate (PubChem CID 146470911) has the molecular formula C24H31N4O13P+2 and a molecular weight of 614.50 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate.

Molecular Properties

• Compound Name: bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
• PubChem CID: 146470911
• Molecular Formula: C24H31N4O13P+2
• Molecular Weight: 614.50 g/mol
• Exact Mass: 614.16
• IUPAC Name: bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
• SMILES: CC(=O)OP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H29N4O13P/c1-12(29)41-42(36,37-10-15-17(30)19(32)23(39-15)27-6-2-4-13(8-27)21(25)34)38-11-16-18(31)20(33)24(40-16)28-7-3-5-14(9-28)22(26)35/h2-9,15-20,23-24,30-33H,10-11H2,1H3,(H2-2,25,26,34,35)/p+2/t15-,16-,17-,18-,19-,20-,23-,24-/m1/s1
• InChIKey: UZCQBFLEDFOIQH-BGSOTBLPSA-P
• XLogP: -2.90
• TPSA: 255.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.50
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate?

The IUPAC name of bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate (CID 146470911) is bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate.

What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate?

The canonical SMILES for bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate is CC(=O)OP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.

What is the InChIKey of bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate?

The InChIKey is UZCQBFLEDFOIQH-BGSOTBLPSA-P. The full InChI is InChI=1S/C24H29N4O13P/c1-12(29)41-42(36,37-10-15-17(30)19(32)23(39-15)27-6-2-4-13(8-27)21(25)34)38-11-16-18(31)20(33)24(40-16)28-7-3-5-14(9-28)22(26)35/h2-9,15-20,23-24,30-33H,10-11H2,1H3,(H2-2,25,26,34,35)/p+2/t15-,16-,17-,18-,19-,20-,23-,24-/m1/s1.

What are the key properties of bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate?

bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate has a molecular weight of 614.50 g/mol, XLogP of -2.90, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate is sourced from PubChem (CID 146470911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).