[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate

C22H27FN8O12P2 — CID 166676834

IUPAC[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(=O)n(C)cnc54)O[C@@H]3COP(=O)(O)O)[C@@H](O)C2)c1=O
InChIInChI=1S/C22H27FN8O12P2/c1-28-6-26-18-15(20(28)33)24-8-30(18)10-3-11(32)12(4-10)42-45(38,39)43-17-13(5-40-44(35,36)37)41-22(14(17)23)31-9-25-16-19(31)27-7-29(2)21(16)34/h6-14,17,22,32H,3-5H2,1-2H3,(H,38,39)(H2,35,36,37)/t10-,11-,12-,13+,14+,17+,22+/m0/s1
InChIKeyYDIQSXABEFZZDG-UHWBHDAYSA-N
MW676.45 g/mol
LogP-0.81
Rot. Bonds9

About [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate

[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate (PubChem CID 166676834) has the molecular formula C22H27FN8O12P2 and a molecular weight of 676.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
PubChem CID166676834
Molecular FormulaC22H27FN8O12P2
Molecular Weight676.45 g/mol
Exact Mass676.12
IUPAC Name[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(=O)n(C)cnc54)O[C@@H]3COP(=O)(O)O)[C@@H](O)C2)c1=O
InChIInChI=1S/C22H27FN8O12P2/c1-28-6-26-18-15(20(28)33)24-8-30(18)10-3-11(32)12(4-10)42-45(38,39)43-17-13(5-40-44(35,36)37)41-22(14(17)23)31-9-25-16-19(31)27-7-29(2)21(16)34/h6-14,17,22,32H,3-5H2,1-2H3,(H,38,39)(H2,35,36,37)/t10-,11-,12-,13+,14+,17+,22+/m0/s1
InChIKeyYDIQSXABEFZZDG-UHWBHDAYSA-N
XLogP-0.81
TPSA257.40 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 139493662
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 139493633
[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378891
[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378892
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 10123448
[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,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 168853824
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate (CID 166676834) is [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate is Cn1cnc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(=O)n(C)cnc54)O[C@@H]3COP(=O)(O)O)[C@@H](O)C2)c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The InChIKey is YDIQSXABEFZZDG-UHWBHDAYSA-N. The full InChI is InChI=1S/C22H27FN8O12P2/c1-28-6-26-18-15(20(28)33)24-8-30(18)10-3-11(32)12(4-10)42-45(38,39)43-17-13(5-40-44(35,36)37)41-22(14(17)23)31-9-25-16-19(31)27-7-29(2)21(16)34/h6-14,17,22,32H,3-5H2,1-2H3,(H,38,39)(H2,35,36,37)/t10-,11-,12-,13+,14+,17+,22+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate has a molecular weight of 676.45 g/mol, XLogP of -0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate is sourced from PubChem (CID 166676834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).