cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C28H35F2N6O8P — CID 144985532

IUPACcyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)C(OP(=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@@]2(O)[C@@]1(C)F
InChIInChI=1S/C28H35F2N6O8P/c1-4-40-21-19-20(33-25(31)34-21)36(15-32-19)24-26(3,29)27(38)23(28(27,30)42-24)44-45(39,43-18-13-9-6-10-14-18)35-16(2)22(37)41-17-11-7-5-8-12-17/h6,9-10,13-17,23-24,38H,4-5,7-8,11-12H2,1-3H3,(H,35,39)(H2,31,33,34)/t16?,23?,24-,26+,27-,28-,45?/m1/s1
InChIKeyRPFMUIIKPJEBAW-NDZOQCDZSA-N
MW652.59 g/mol
LogP3.90
Rot. Bonds11

About cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144985532) has the molecular formula C28H35F2N6O8P and a molecular weight of 652.59 g/mol. Its IUPAC name is cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID144985532
Molecular FormulaC28H35F2N6O8P
Molecular Weight652.59 g/mol
Exact Mass652.22
IUPAC Namecyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)C(OP(=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@@]2(O)[C@@]1(C)F
InChIInChI=1S/C28H35F2N6O8P/c1-4-40-21-19-20(33-25(31)34-21)36(15-32-19)24-26(3,29)27(38)23(28(27,30)42-24)44-45(39,43-18-13-9-6-10-14-18)35-16(2)22(37)41-17-11-7-5-8-12-17/h6,9-10,13-17,23-24,38H,4-5,7-8,11-12H2,1-3H3,(H,35,39)(H2,31,33,34)/t16?,23?,24-,26+,27-,28-,45?/m1/s1
InChIKeyRPFMUIIKPJEBAW-NDZOQCDZSA-N
XLogP3.90
TPSA182.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134255705
cyclohexyl (2S)-2-[[[(1R,4R,5S)-3-(2-amino-6-ethoxypurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134255635
cyclohexyl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129152330
cyclohexyl (2S)-2-[[[(2S,3S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118596174
cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144828937
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylamino]propanoate
CID 137454095
cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251446
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71565746
2-methylpropyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251562
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]peroxy-methylphosphoryl]amino]propanoate
CID 118672994
propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055820
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380628

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 144985532) is cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)C(OP(=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@@]2(O)[C@@]1(C)F.
What is the InChIKey of cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RPFMUIIKPJEBAW-NDZOQCDZSA-N. The full InChI is InChI=1S/C28H35F2N6O8P/c1-4-40-21-19-20(33-25(31)34-21)36(15-32-19)24-26(3,29)27(38)23(28(27,30)42-24)44-45(39,43-18-13-9-6-10-14-18)35-16(2)22(37)41-17-11-7-5-8-12-17/h6,9-10,13-17,23-24,38H,4-5,7-8,11-12H2,1-3H3,(H,35,39)(H2,31,33,34)/t16?,23?,24-,26+,27-,28-,45?/m1/s1.
What are the key properties of cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 652.59 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[(1S,3R,4R,5R)-3-(2-amino-6-ethoxypurin-9-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144985532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).