[(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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C40H58N16O23P4 — CID 170195833

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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 170195833) has the molecular formula C40H58N16O23P4 and a molecular weight of 1254.89 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 170195833
• Molecular Formula: C40H58N16O23P4
• Molecular Weight: 1254.89 g/mol
• Exact Mass: 1254.28
• 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)OC[C@H]4O[C@@H]([n+]5cn(C)c6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4CC(=O)N(C)C)[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/C40H58N16O23P4/c1-6-16-7-8-44-31-23(22(16)41)45-13-54(31)38-30(71-5)29(78-82(67,68)73-11-19-27(59)28(60)37(76-19)55-14-46-24-32(55)47-39(42)49-34(24)61)20(77-38)12-74-83(69,70)79-81(65,66)51-80(63,64)72-10-18-17(9-21(57)52(2)3)26(58)36(75-18)56-15-53(4)25-33(56)48-40(43)50-35(25)62/h8,13-15,17-20,26-30,36-38,58-60H,6-7,9-12,41H2,1-5H3,(H10-,42,43,47,48,49,50,51,61,62,63,64,65,66,67,68,69,70)/t17-,18-,19-,20-,26-,27-,28-,29-,30-,36-,37-,38-/m1/s1
• InChIKey: KWWGIEXLIHVXGJ-WQLGCQTLSA-N
• XLogP: -3.38
• TPSA: 554.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.89
LogP ≤ 5	-3.38
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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 170195833) 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CCC1=C(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)OC[C@H]4O[C@@H]([n+]5cn(C)c6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4CC(=O)N(C)C)[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)-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is KWWGIEXLIHVXGJ-WQLGCQTLSA-N. The full InChI is InChI=1S/C40H58N16O23P4/c1-6-16-7-8-44-31-23(22(16)41)45-13-54(31)38-30(71-5)29(78-82(67,68)73-11-19-27(59)28(60)37(76-19)55-14-46-24-32(55)47-39(42)49-34(24)61)20(77-38)12-74-83(69,70)79-81(65,66)51-80(63,64)72-10-18-17(9-21(57)52(2)3)26(58)36(75-18)56-15-53(4)25-33(56)48-40(43)50-35(25)62/h8,13-15,17-20,26-30,36-38,58-60H,6-7,9-12,41H2,1-5H3,(H10-,42,43,47,48,49,50,51,61,62,63,64,65,66,67,68,69,70)/t17-,18-,19-,20-,26-,27-,28-,29-,30-,36-,37-,38-/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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1254.89 g/mol, XLogP of -3.38, 22 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 170195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).