2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C21H26FN10O11P — CID 137123171

IUPAC2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H26FN10O11P/c22-20-27-14(23)8-15(28-20)31(4-25-8)18-12(36)10(34)6(41-18)1-2-40-44(38,39)43-13-11(35)7(3-33)42-19(13)32-5-26-9-16(32)29-21(24)30-17(9)37/h4-7,10-13,18-19,33-36H,1-3H2,(H,38,39)(H2,23,27,28)(H3,24,29,30,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFDUIXJJDFPMJRB-INFSMZHSSA-N
MW644.47 g/mol
LogP-2.97
Rot. Bonds9

About 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 137123171) has the molecular formula C21H26FN10O11P and a molecular weight of 644.47 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID137123171
Molecular FormulaC21H26FN10O11P
Molecular Weight644.47 g/mol
Exact Mass644.15
IUPAC Name2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H26FN10O11P/c22-20-27-14(23)8-15(28-20)31(4-25-8)18-12(36)10(34)6(41-18)1-2-40-44(38,39)43-13-11(35)7(3-33)42-19(13)32-5-26-9-16(32)29-21(24)30-17(9)37/h4-7,10-13,18-19,33-36H,1-3H2,(H,38,39)(H2,23,27,28)(H3,24,29,30,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFDUIXJJDFPMJRB-INFSMZHSSA-N
XLogP-2.97
TPSA314.35 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 5-2.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
CID 174011270
[(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
CID 174011312
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
[5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate
CID 138746357
CID 170845327
CID 170845327
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
[(2R,3S,4S,5S)-2-[2-[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174011388
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
CID 135923573
[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-3-yl]ethyl hydrogen phosphate
CID 174011327
CID 137179828
CID 137179828

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 137123171) is 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](n3cnc4c(N)nc(F)nc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is FDUIXJJDFPMJRB-INFSMZHSSA-N. The full InChI is InChI=1S/C21H26FN10O11P/c22-20-27-14(23)8-15(28-20)31(4-25-8)18-12(36)10(34)6(41-18)1-2-40-44(38,39)43-13-11(35)7(3-33)42-19(13)32-5-26-9-16(32)29-21(24)30-17(9)37/h4-7,10-13,18-19,33-36H,1-3H2,(H,38,39)(H2,23,27,28)(H3,24,29,30,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 644.47 g/mol, XLogP of -2.97, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 137123171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).