[[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C26H39N9O20P4 — CID 170196867

About [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170196867) has the molecular formula C26H39N9O20P4 and a molecular weight of 921.54 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 170196867
• Molecular Formula: C26H39N9O20P4
• Molecular Weight: 921.54 g/mol
• Exact Mass: 921.13
• IUPAC Name: [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCC1=C(NC)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3OC)c2N=CC1
• InChI: InChI=1S/C26H39N9O20P4/c1-4-11-5-6-29-21-15(14(11)28-2)30-9-34(21)25-20(48-3)19(13(52-25)8-50-58(44,45)55-59(46,47)54-56(39,40)41)53-57(42,43)49-7-12-17(36)18(37)24(51-12)35-10-31-16-22(35)32-26(27)33-23(16)38/h6,9-10,12-13,17-20,24-25,28,36-37H,4-5,7-8H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H2,39,40,41)(H3,27,32,33,38)/t12-,13-,17-,18-,19-,20-,24-,25-/m1/s1
• InChIKey: FGGBQHYZUYOULE-YQUIHXQQSA-N
• XLogP: -0.58
• TPSA: 415.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.54
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170196867) is [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC1=C(NC)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3OC)c2N=CC1.

What is the InChIKey of [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FGGBQHYZUYOULE-YQUIHXQQSA-N. The full InChI is InChI=1S/C26H39N9O20P4/c1-4-11-5-6-29-21-15(14(11)28-2)30-9-34(21)25-20(48-3)19(13(52-25)8-50-58(44,45)55-59(46,47)54-56(39,40)41)53-57(42,43)49-7-12-17(36)18(37)24(51-12)35-10-31-16-22(35)32-26(27)33-23(16)38/h6,9-10,12-13,17-20,24-25,28,36-37H,4-5,7-8H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H2,39,40,41)(H3,27,32,33,38)/t12-,13-,17-,18-,19-,20-,24-,25-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 921.54 g/mol, XLogP of -0.58, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[7-ethyl-8-(methylamino)-6H-imidazo[4,5-b]azepin-3-yl]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170196867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).