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

C42H61N14O27P5 — CID 170199116

IUPAC[[(2R,3R,4R,5R)-5-(8-amino-7-ethyl-6H-imidazo[4,5-b]azepin-3-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCCCC(C)C(=O)C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2N=CCC(CC)=C3N)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H61N14O27P5/c1-5-7-17(3)20(57)10-19-21(77-38(28(19)58)55-15-48-26-34(55)50-41(44)52-36(26)61)11-75-85(65,66)81-87(69,70)83-88(71,72)82-86(67,68)76-13-23-31(32(73-4)40(79-23)54-14-47-25-24(43)18(6-2)8-9-46-33(25)54)80-84(63,64)74-12-22-29(59)30(60)39(78-22)56-16-49-27-35(56)51-42(45)53-37(27)62/h9,14-17,19,21-23,28-32,38-40,58-60H,5-8,10-13,43H2,1-4H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,50,52,61)(H3,45,51,53,62)/t17?,19-,21-,22-,23-,28-,29-,30-,31-,32-,38-,39-,40-/m1/s1
InChIKeyHVQHJYSCJAXSCX-MWNHPYRSSA-N
MW1348.89 g/mol
LogP0.29
Rot. Bonds27

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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170199116) has the molecular formula C42H61N14O27P5 and a molecular weight of 1348.89 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID170199116
Molecular FormulaC42H61N14O27P5
Molecular Weight1348.89 g/mol
Exact Mass1348.25
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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCCCC(C)C(=O)C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2N=CCC(CC)=C3N)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H61N14O27P5/c1-5-7-17(3)20(57)10-19-21(77-38(28(19)58)55-15-48-26-34(55)50-41(44)52-36(26)61)11-75-85(65,66)81-87(69,70)83-88(71,72)82-86(67,68)76-13-23-31(32(73-4)40(79-23)54-14-47-25-24(43)18(6-2)8-9-46-33(25)54)80-84(63,64)74-12-22-29(59)30(60)39(78-22)56-16-49-27-35(56)51-42(45)53-37(27)62/h9,14-17,19,21-23,28-32,38-40,58-60H,5-8,10-13,43H2,1-4H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,50,52,61)(H3,45,51,53,62)/t17?,19-,21-,22-,23-,28-,29-,30-,31-,32-,38-,39-,40-/m1/s1
InChIKeyHVQHJYSCJAXSCX-MWNHPYRSSA-N
XLogP0.29
TPSA601.17 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.89
LogP ≤ 50.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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

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Related Compounds

[[(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
[(2R,3R,4R,5R)-5-(9-amino-6,7-dihydroimidazo[4,5-b]azocin-3-yl)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(azidomethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-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 hydrogen phosphate
CID 174111234
[(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
[[(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
[(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
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 177193686
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170195210
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854

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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 170199116) 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is CCCC(C)C(=O)C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2N=CCC(CC)=C3N)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.
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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is HVQHJYSCJAXSCX-MWNHPYRSSA-N. The full InChI is InChI=1S/C42H61N14O27P5/c1-5-7-17(3)20(57)10-19-21(77-38(28(19)58)55-15-48-26-34(55)50-41(44)52-36(26)61)11-75-85(65,66)81-87(69,70)83-88(71,72)82-86(67,68)76-13-23-31(32(73-4)40(79-23)54-14-47-25-24(43)18(6-2)8-9-46-33(25)54)80-84(63,64)74-12-22-29(59)30(60)39(78-22)56-16-49-27-35(56)51-42(45)53-37(27)62/h9,14-17,19,21-23,28-32,38-40,58-60H,5-8,10-13,43H2,1-4H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H3,44,50,52,61)(H3,45,51,53,62)/t17?,19-,21-,22-,23-,28-,29-,30-,31-,32-,38-,39-,40-/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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1348.89 g/mol, XLogP of 0.29, 27 rotatable bonds, 13 hydrogen bond donors, and 34 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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-(3-methyl-2-oxohexyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170199116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).