[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C40H46N32O25P4 — CID 46877382

IUPAC[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O)[C@@H](O)C1OP(=O)(O)OC[C@H]1OC(n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2OC(n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3OC(n4c(N=[N+]=[N-])nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C40H46N32O25P4/c41-25-13-29(53-5-49-25)69(37(57-13)61-65-45)33-21(77)17(73)9(91-33)2-88-99(81,82)96-23-19(75)11(93-35(23)71-31-15(27(43)51-7-55-31)59-39(71)63-67-47)4-90-101(85,86)97-24-20(76)12(94-36(24)72-32-16(28(44)52-8-56-32)60-40(72)64-68-48)3-89-100(83,84)95-22-18(74)10(1-87-98(78,79)80)92-34(22)70-30-14(26(42)50-6-54-30)58-38(70)62-66-46/h5-12,17-24,33-36,73-77H,1-4H2,(H,81,82)(H,83,84)(H,85,86)(H2,41,49,53)(H2,42,50,54)(H2,43,51,55)(H2,44,52,56)(H2,78,79,80)/t9-,10-,11-,12-,17-,18-,19-,20-,21-,22?,23-,24-,33?,34?,35?,36?/m1/s1
InChIKeyXHIKJSKQFMFXAJ-JZEHZVHESA-N
MW1498.90 g/mol
LogP-0.55
Rot. Bonds26

About [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 46877382) has the molecular formula C40H46N32O25P4 and a molecular weight of 1498.90 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID46877382
Molecular FormulaC40H46N32O25P4
Molecular Weight1498.90 g/mol
Exact Mass1498.23
IUPAC Name[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O)[C@@H](O)C1OP(=O)(O)OC[C@H]1OC(n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2OC(n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3OC(n4c(N=[N+]=[N-])nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C40H46N32O25P4/c41-25-13-29(53-5-49-25)69(37(57-13)61-65-45)33-21(77)17(73)9(91-33)2-88-99(81,82)96-23-19(75)11(93-35(23)71-31-15(27(43)51-7-55-31)59-39(71)63-67-47)4-90-101(85,86)97-24-20(76)12(94-36(24)72-32-16(28(44)52-8-56-32)60-40(72)64-68-48)3-89-100(83,84)95-22-18(74)10(1-87-98(78,79)80)92-34(22)70-30-14(26(42)50-6-54-30)58-38(70)62-66-46/h5-12,17-24,33-36,73-77H,1-4H2,(H,81,82)(H,83,84)(H,85,86)(H2,41,49,53)(H2,42,50,54)(H2,43,51,55)(H2,44,52,56)(H2,78,79,80)/t9-,10-,11-,12-,17-,18-,19-,20-,21-,22?,23-,24-,33?,34?,35?,36?/m1/s1
InChIKeyXHIKJSKQFMFXAJ-JZEHZVHESA-N
XLogP-0.55
TPSA845.63 Ų
H-Bond Donors14
H-Bond Acceptors44
Rotatable Bonds26
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.90
LogP ≤ 5-0.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46216767
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135407849
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10098543
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877383
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 70692681
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 70690599
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 46877382) is [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O)[C@@H](O)C1OP(=O)(O)OC[C@H]1OC(n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](OP(=O)(O)OC[C@H]2OC(n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3OC(n4c(N=[N+]=[N-])nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is XHIKJSKQFMFXAJ-JZEHZVHESA-N. The full InChI is InChI=1S/C40H46N32O25P4/c41-25-13-29(53-5-49-25)69(37(57-13)61-65-45)33-21(77)17(73)9(91-33)2-88-99(81,82)96-23-19(75)11(93-35(23)71-31-15(27(43)51-7-55-31)59-39(71)63-67-47)4-90-101(85,86)97-24-20(76)12(94-36(24)72-32-16(28(44)52-8-56-32)60-40(72)64-68-48)3-89-100(83,84)95-22-18(74)10(1-87-98(78,79)80)92-34(22)70-30-14(26(42)50-6-54-30)58-38(70)62-66-46/h5-12,17-24,33-36,73-77H,1-4H2,(H,81,82)(H,83,84)(H,85,86)(H2,41,49,53)(H2,42,50,54)(H2,43,51,55)(H2,44,52,56)(H2,78,79,80)/t9-,10-,11-,12-,17-,18-,19-,20-,21-,22?,23-,24-,33?,34?,35?,36?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?
[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1498.90 g/mol, XLogP of -0.55, 26 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 46877382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).