[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C22H26N7O13P2+ — CID 161282161

About [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 161282161) has the molecular formula C22H26N7O13P2+ and a molecular weight of 658.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 161282161
• Molecular Formula: C22H26N7O13P2+
• Molecular Weight: 658.43 g/mol
• Exact Mass: 658.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2C2=NCc3c2nc[nH]c3=O)[C@@H](O[P+](=O)O)[C@H]1O
• InChI: InChI=1S/C22H25N7O13P2/c23-9-1-2-24-20-13(9)28-7-29(20)22-16(32)17(41-43(34)35)11(40-22)5-38-44(36,37)42-19-15(31)10(4-30)39-18(19)14-12-8(3-25-14)21(33)27-6-26-12/h1-2,6-7,10-11,15-19,22,30-32H,3-5H2,(H4-,23,24,26,27,33,34,35,36,37)/p+1/t10-,11-,15-,16-,17-,18+,19-,22-/m1/s1
• InChIKey: QOAUXHVWWLWXJU-ZXTUEURHSA-O
• XLogP: -1.98
• TPSA: 296.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.43
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 161282161) is [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2C2=NCc3c2nc[nH]c3=O)[C@@H](O[P+](=O)O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is QOAUXHVWWLWXJU-ZXTUEURHSA-O. The full InChI is InChI=1S/C22H25N7O13P2/c23-9-1-2-24-20-13(9)28-7-29(20)22-16(32)17(41-43(34)35)11(40-22)5-38-44(36,37)42-19-15(31)10(4-30)39-18(19)14-12-8(3-25-14)21(33)27-6-26-12/h1-2,6-7,10-11,15-19,22,30-32H,3-5H2,(H4-,23,24,26,27,33,34,35,36,37)/p+1/t10-,11-,15-,16-,17-,18+,19-,22-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 658.43 g/mol, XLogP of -1.98, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-[[hydroxy-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(4-oxo-3,5-dihydropyrrolo[3,4-d]pyrimidin-7-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 161282161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).