propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32FN6O6P — CID 166964755

IUPACpropan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@@]1(CF)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C25H32FN6O6P/c1-15(2)37-24(34)17(4)31-39(35,38-18-8-6-5-7-9-18)36-12-25(11-26)16(3)19(10-20(25)33)32-14-30-21-22(27)28-13-29-23(21)32/h5-9,13-15,17,19-20,33H,3,10-12H2,1-2,4H3,(H,31,35)(H2,27,28,29)/t17?,19-,20-,25-,39?/m0/s1
InChIKeyNMIODTBVXXQTMR-XIWQDOQXSA-N
MW562.54 g/mol
LogP3.36
Rot. Bonds11

About propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166964755) has the molecular formula C25H32FN6O6P and a molecular weight of 562.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166964755
Molecular FormulaC25H32FN6O6P
Molecular Weight562.54 g/mol
Exact Mass562.21
IUPAC Namepropan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@@]1(CF)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C25H32FN6O6P/c1-15(2)37-24(34)17(4)31-39(35,38-18-8-6-5-7-9-18)36-12-25(11-26)16(3)19(10-20(25)33)32-14-30-21-22(27)28-13-29-23(21)32/h5-9,13-15,17,19-20,33H,3,10-12H2,1-2,4H3,(H,31,35)(H2,27,28,29)/t17?,19-,20-,25-,39?/m0/s1
InChIKeyNMIODTBVXXQTMR-XIWQDOQXSA-N
XLogP3.36
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903586
N-[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methyl]-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]-phenoxyphosphonamidic acid
CID 166964743
propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 171837004
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-cyano-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903576
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 139293840
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 162713275
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155513201
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90444951
propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate
CID 139294414
propan-2-yl 2-[[[(1R,2E,3S,4R)-3-(6-aminopurin-9-yl)-2-(fluoromethylidene)-4-(hydroxymethyl)cyclobutyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147929983
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166964755) is propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@@]1(CF)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NMIODTBVXXQTMR-XIWQDOQXSA-N. The full InChI is InChI=1S/C25H32FN6O6P/c1-15(2)37-24(34)17(4)31-39(35,38-18-8-6-5-7-9-18)36-12-25(11-26)16(3)19(10-20(25)33)32-14-30-21-22(27)28-13-29-23(21)32/h5-9,13-15,17,19-20,33H,3,10-12H2,1-2,4H3,(H,31,35)(H2,27,28,29)/t17?,19-,20-,25-,39?/m0/s1.
What are the key properties of propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166964755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).