[[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

C23H30N6O13P2 — CID 11227607

About [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

[[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (PubChem CID 11227607) has the molecular formula C23H30N6O13P2 and a molecular weight of 660.47 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• PubChem CID: 11227607
• Molecular Formula: C23H30N6O13P2
• Molecular Weight: 660.47 g/mol
• Exact Mass: 660.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nccc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C23H30N6O13P2/c24-20-15-12(3-4-26-20)29(9-27-15)23-19(33)17(31)14(42-23)8-40-44(37,38)10-43(35,36)39-7-13-16(30)18(32)22(41-13)28-5-1-2-11(6-28)21(25)34/h1-6,9,13-14,16-19,22-23,30-33H,7-8,10H2,(H5-,24,25,26,34,35,36,37,38)/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1
• InChIKey: WNBGCLZRYHDQOK-LWKDBSCFSA-N
• XLogP: -2.93
• TPSA: 298.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.47
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (CID 11227607) is [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nccc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The InChIKey is WNBGCLZRYHDQOK-LWKDBSCFSA-N. The full InChI is InChI=1S/C23H30N6O13P2/c24-20-15-12(3-4-26-20)29(9-27-15)23-19(33)17(31)14(42-23)8-40-44(37,38)10-43(35,36)39-7-13-16(30)18(32)22(41-13)28-5-1-2-11(6-28)21(25)34/h1-6,9,13-14,16-19,22-23,30-33H,7-8,10H2,(H5-,24,25,26,34,35,36,37,38)/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

[[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate has a molecular weight of 660.47 g/mol, XLogP of -2.93, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is sourced from PubChem (CID 11227607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).