cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H37F2N6O8P — CID 118673981

IUPACcyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]1(F)C(N2C=NC3C(OCC)=NC(N)=NC32)O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O
InChIInChI=1S/C29H37F2N6O8P/c1-4-28(30)25(39)29(31,44-26(28)37-17-33-21-22(37)34-27(32)35-23(21)41-5-2)16-42-46(40,45-20-14-10-7-11-15-20)36-18(3)24(38)43-19-12-8-6-9-13-19/h1,7,10-11,14-15,17-19,21-22,25-26,39H,5-6,8-9,12-13,16H2,2-3H3,(H2,32,34)(H,36,40)/t18?,21?,22?,25-,26?,28+,29+,46?/m0/s1
InChIKeyYIFSHALQAAGBQS-MUXZXYSTSA-N
MW666.62 g/mol
LogP2.57
Rot. Bonds11

About cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118673981) has the molecular formula C29H37F2N6O8P and a molecular weight of 666.62 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID118673981
Molecular FormulaC29H37F2N6O8P
Molecular Weight666.62 g/mol
Exact Mass666.24
IUPAC Namecyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]1(F)C(N2C=NC3C(OCC)=NC(N)=NC32)O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O
InChIInChI=1S/C29H37F2N6O8P/c1-4-28(30)25(39)29(31,44-26(28)37-17-33-21-22(37)34-27(32)35-23(21)41-5-2)16-42-46(40,45-20-14-10-7-11-15-20)36-18(3)24(38)43-19-12-8-6-9-13-19/h1,7,10-11,14-15,17-19,21-22,25-26,39H,5-6,8-9,12-13,16H2,2-3H3,(H2,32,34)(H,36,40)/t18?,21?,22?,25-,26?,28+,29+,46?/m0/s1
InChIKeyYIFSHALQAAGBQS-MUXZXYSTSA-N
XLogP2.57
TPSA178.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methyl-4,5-dihydropurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118672976
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-[[[(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 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 146905044
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126556129
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123789736
cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251388
cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane
CID 158479963
[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 167679073
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 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 160778243
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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118673981) is cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(F)C(N2C=NC3C(OCC)=NC(N)=NC32)O[C@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O.
What is the InChIKey of cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YIFSHALQAAGBQS-MUXZXYSTSA-N. The full InChI is InChI=1S/C29H37F2N6O8P/c1-4-28(30)25(39)29(31,44-26(28)37-17-33-21-22(37)34-27(32)35-23(21)41-5-2)16-42-46(40,45-20-14-10-7-11-15-20)36-18(3)24(38)43-19-12-8-6-9-13-19/h1,7,10-11,14-15,17-19,21-22,25-26,39H,5-6,8-9,12-13,16H2,2-3H3,(H2,32,34)(H,36,40)/t18?,21?,22?,25-,26?,28+,29+,46?/m0/s1.
What are the key properties of cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 666.62 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[(2S,3S,4R)-5-(2-amino-6-ethoxy-4,5-dihydropurin-9-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).