[[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate

C22H34N9O18P4- — CID 59869507

About [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate

[[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate (PubChem CID 59869507) has the molecular formula C22H34N9O18P4- and a molecular weight of 836.45 g/mol. Its IUPAC name is [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate.

Molecular Properties

• Compound Name: [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate
• PubChem CID: 59869507
• Molecular Formula: C22H34N9O18P4-
• Molecular Weight: 836.45 g/mol
• Exact Mass: 836.10
• IUPAC Name: [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H](CO)O[C@@H](CO)COP(=O)([O-])OP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H](CO)O[C@H](CO)n1cnc2c(N)ccnc21
• InChI: InChI=1S/C22H35N9O18P4/c23-15-1-2-25-21-18(15)28-10-30(21)16(5-34)46-13(3-32)7-44-52(40,41)48-50(36,37)12-51(38,39)49-53(42,43)45-8-14(4-33)47-17(6-35)31-11-29-19-20(24)26-9-27-22(19)31/h1-2,9-11,13-14,16-17,32-35H,3-8,12H2,(H2,23,25)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,27)/p-1/t13-,14-,16+,17-/m0/s1
• InChIKey: AZMNWSQLXCCPEA-DIECFANBSA-M
• XLogP: -1.86
• TPSA: 414.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.45
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate?

The IUPAC name of [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate (CID 59869507) is [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate.

What is the SMILES notation for [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate?

The canonical SMILES for [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate is Nc1ncnc2c1ncn2[C@H](CO)O[C@@H](CO)COP(=O)([O-])OP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H](CO)O[C@H](CO)n1cnc2c(N)ccnc21.

What is the InChIKey of [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate?

The InChIKey is AZMNWSQLXCCPEA-DIECFANBSA-M. The full InChI is InChI=1S/C22H35N9O18P4/c23-15-1-2-25-21-18(15)28-10-30(21)16(5-34)46-13(3-32)7-44-52(40,41)48-50(36,37)12-51(38,39)49-53(42,43)45-8-14(4-33)47-17(6-35)31-11-29-19-20(24)26-9-27-22(19)31/h1-2,9-11,13-14,16-17,32-35H,3-8,12H2,(H2,23,25)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,27)/p-1/t13-,14-,16+,17-/m0/s1.

What are the key properties of [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate?

[[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate has a molecular weight of 836.45 g/mol, XLogP of -1.86, 22 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate is sourced from PubChem (CID 59869507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).