[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C42H66F2N20O46P12 — CID 159823189

IUPAC[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2C1CC(F)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C1O
InChIInChI=1S/C11H18N5O12P3.C11H18N5O11P3.C10H15FN5O12P3.C10H15FN5O11P3/c1-5-8(17)6(2-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(5)16-4-15-7-9(12)13-3-14-10(7)16;1-6-2-7(3-24-29(20,21)27-30(22,23)26-28(17,18)19)25-11(6)16-5-15-8-9(12)13-4-14-10(8)16;11-5-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16;11-5-1-7(16-4-15-8-9(12)13-3-14-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);4-7,11H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19);2-5,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);3-7H,1-2H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19)
InChIKeyNMMRGFJZBKBSLE-UHFFFAOYSA-N
MW1996.77 g/mol
LogP0.05
Rot. Bonds32

About [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159823189) has the molecular formula C42H66F2N20O46P12 and a molecular weight of 1996.77 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159823189
Molecular FormulaC42H66F2N20O46P12
Molecular Weight1996.77 g/mol
Exact Mass1996.03
IUPAC Name[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2C1CC(F)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C1O
InChIInChI=1S/C11H18N5O12P3.C11H18N5O11P3.C10H15FN5O12P3.C10H15FN5O11P3/c1-5-8(17)6(2-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(5)16-4-15-7-9(12)13-3-14-10(7)16;1-6-2-7(3-24-29(20,21)27-30(22,23)26-28(17,18)19)25-11(6)16-5-15-8-9(12)13-4-14-10(8)16;11-5-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16;11-5-1-7(16-4-15-8-9(12)13-3-14-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);4-7,11H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19);2-5,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);3-7H,1-2H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19)
InChIKeyNMMRGFJZBKBSLE-UHFFFAOYSA-N
XLogP0.05
TPSA995.14 Ų
H-Bond Donors22
H-Bond Acceptors50
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.77
LogP ≤ 50.05
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10373559
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
ADP monopotassium
CID 86670883
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159823189) is [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.CC1CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2C1CC(F)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)C1O.
What is the InChIKey of [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NMMRGFJZBKBSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O12P3.C11H18N5O11P3.C10H15FN5O12P3.C10H15FN5O11P3/c1-5-8(17)6(2-25-30(21,22)28-31(23,24)27-29(18,19)20)26-11(5)16-4-15-7-9(12)13-3-14-10(7)16;1-6-2-7(3-24-29(20,21)27-30(22,23)26-28(17,18)19)25-11(6)16-5-15-8-9(12)13-4-14-10(8)16;11-5-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16;11-5-1-7(16-4-15-8-9(12)13-3-14-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);4-7,11H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19);2-5,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);3-7H,1-2H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19).
What are the key properties of [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1996.77 g/mol, XLogP of 0.05, 32 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159823189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).