[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C37H55N11O28P5+ — CID 170195084

About [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170195084) has the molecular formula C37H55N11O28P5+ and a molecular weight of 1256.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170195084
• Molecular Formula: C37H55N11O28P5+
• Molecular Weight: 1256.77 g/mol
• Exact Mass: 1256.19
• IUPAC Name: [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H]([n+]5cn(C)c6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4COC)[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/C37H54N11O28P5/c1-5-16-6-8-40-30-23(22(16)38)41-14-47(30)35-29(66-4)28(73-77(55,56)67-12-19-26(51)27(52)34(71-19)46-9-7-21(49)42-37(46)54)20(72-35)13-69-79(59,60)75-81(63,64)76-80(61,62)74-78(57,58)68-11-18-17(10-65-3)25(50)33(70-18)48-15-45(2)24-31(48)43-36(39)44-32(24)53/h7-9,14-15,17-20,25-29,33-35,50-52H,5-6,10-13,38H2,1-4H3,(H8-,39,42,43,44,49,53,54,55,56,57,58,59,60,61,62,63,64)/p+1/t17-,18-,19-,20-,25-,26-,27-,28-,29-,33-,34-,35-/m1/s1
• InChIKey: XVILSYUSNBPVDQ-GMOUZMQFSA-O
• XLogP: -2.20
• TPSA: 549.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.77
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 170195084) is [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H]([n+]5cn(C)c6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4COC)[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)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is XVILSYUSNBPVDQ-GMOUZMQFSA-O. The full InChI is InChI=1S/C37H54N11O28P5/c1-5-16-6-8-40-30-23(22(16)38)41-14-47(30)35-29(66-4)28(73-77(55,56)67-12-19-26(51)27(52)34(71-19)46-9-7-21(49)42-37(46)54)20(72-35)13-69-79(59,60)75-81(63,64)76-80(61,62)74-78(57,58)68-11-18-17(10-65-3)25(50)33(70-18)48-15-45(2)24-31(48)43-36(39)44-32(24)53/h7-9,14-15,17-20,25-29,33-35,50-52H,5-6,10-13,38H2,1-4H3,(H8-,39,42,43,44,49,53,54,55,56,57,58,59,60,61,62,63,64)/p+1/t17-,18-,19-,20-,25-,26-,27-,28-,29-,33-,34-,35-/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)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1256.77 g/mol, XLogP of -2.20, 24 rotatable bonds, 12 hydrogen bond donors, and 31 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)-2-[[[[[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methoxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170195084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).