[[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C24H37N6O24P5 — CID 170195871

About [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 170195871) has the molecular formula C24H37N6O24P5 and a molecular weight of 948.45 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 170195871
• Molecular Formula: C24H37N6O24P5
• Molecular Weight: 948.45 g/mol
• Exact Mass: 948.05
• IUPAC Name: [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)[C@H]3OC)c2N=CC1
• InChI: InChI=1S/C24H37N6O24P5/c1-3-11-4-6-26-21-16(15(11)25)27-10-30(21)23-20(46-2)19(13(50-23)9-48-57(40,41)53-59(44,45)54-58(42,43)52-55(35,36)37)51-56(38,39)47-8-12-17(32)18(33)22(49-12)29-7-5-14(31)28-24(29)34/h5-7,10,12-13,17-20,22-23,32-33H,3-4,8-9,25H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,28,31,34)(H2,35,36,37)/t12-,13-,17-,18-,19-,20-,22-,23-/m1/s1
• InChIKey: FGWHBPLSFFPPGX-IJABRMQDSA-N
• XLogP: -0.89
• TPSA: 441.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.45
LogP ≤ 5	-0.89
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)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 170195871) is [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)[C@H]3OC)c2N=CC1.

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

The InChIKey is FGWHBPLSFFPPGX-IJABRMQDSA-N. The full InChI is InChI=1S/C24H37N6O24P5/c1-3-11-4-6-26-21-16(15(11)25)27-10-30(21)23-20(46-2)19(13(50-23)9-48-57(40,41)53-59(44,45)54-58(42,43)52-55(35,36)37)51-56(38,39)47-8-12-17(32)18(33)22(49-12)29-7-5-14(31)28-24(29)34/h5-7,10,12-13,17-20,22-23,32-33H,3-4,8-9,25H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,28,31,34)(H2,35,36,37)/t12-,13-,17-,18-,19-,20-,22-,23-/m1/s1.

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

[[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 948.45 g/mol, XLogP of -0.89, 18 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 170195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).