propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H32ClFN7O7P — CID 137482203

IUPACpropan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3cccc4ccccc34)[C@]2(O)[C@@H]1F
InChIInChI=1S/C28H32ClFN7O7P/c1-14(2)41-24(38)15(3)36-45(40,43-18-11-7-9-16-8-5-6-10-17(16)18)44-25-27(12-29)28(25,39)20(30)23(42-27)37-13-33-19-21(32-4)34-26(31)35-22(19)37/h5-11,13-15,20,23,25,39H,12H2,1-4H3,(H,36,40)(H3,31,32,34,35)/t15-,20-,23-,25?,27-,28-,45-/m1/s1
InChIKeyLOUJSZHFNSWWPJ-DXJANPPHSA-N
MW664.03 g/mol
LogP3.69
Rot. Bonds11

About propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 137482203) has the molecular formula C28H32ClFN7O7P and a molecular weight of 664.03 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID137482203
Molecular FormulaC28H32ClFN7O7P
Molecular Weight664.03 g/mol
Exact Mass663.18
IUPAC Namepropan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3cccc4ccccc34)[C@]2(O)[C@@H]1F
InChIInChI=1S/C28H32ClFN7O7P/c1-14(2)41-24(38)15(3)36-45(40,43-18-11-7-9-16-8-5-6-10-17(16)18)44-25-27(12-29)28(25,39)20(30)23(42-27)37-13-33-19-21(32-4)34-26(31)35-22(19)37/h5-11,13-15,20,23,25,39H,12H2,1-4H3,(H,36,40)(H3,31,32,34,35)/t15-,20-,23-,25?,27-,28-,45-/m1/s1
InChIKeyLOUJSZHFNSWWPJ-DXJANPPHSA-N
XLogP3.69
TPSA184.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.03
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 137482358
propan-2-yl (2S)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 137482483
propan-2-yl (2R)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 138647275
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137482201
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165635
propan-2-yl (2R)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654957
propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 170654956
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134165644
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134165503
propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134176323
[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 137482445
2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 138647551

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 137482203) is propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3cccc4ccccc34)[C@]2(O)[C@@H]1F.
What is the InChIKey of propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is LOUJSZHFNSWWPJ-DXJANPPHSA-N. The full InChI is InChI=1S/C28H32ClFN7O7P/c1-14(2)41-24(38)15(3)36-45(40,43-18-11-7-9-16-8-5-6-10-17(16)18)44-25-27(12-29)28(25,39)20(30)23(42-27)37-13-33-19-21(32-4)34-26(31)35-22(19)37/h5-11,13-15,20,23,25,39H,12H2,1-4H3,(H,36,40)(H3,31,32,34,35)/t15-,20-,23-,25?,27-,28-,45-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 664.03 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).