cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

C26H35F2N6O8P — CID 144766856

IUPACcyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCO[C@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)[C@@H](F)[C@@](C)(O)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H35F2N6O8P/c1-16(22(36)41-17-10-6-4-7-11-17)33-43(38,42-18-12-8-5-9-13-18)40-14-26(28,39-3)23(27)25(2,37)34-15-30-19-20(34)31-24(29)32-21(19)35/h5,8-9,12-13,15-17,23,37H,4,6-7,10-11,14H2,1-3H3,(H,33,38)(H3,29,31,32,35)/t16?,23-,25+,26+,43?/m0/s1
InChIKeyBDPSNBHNLUYUEH-IUTULTJRSA-N
MW628.57 g/mol
LogP3.07
Rot. Bonds13

About cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144766856) has the molecular formula C26H35F2N6O8P and a molecular weight of 628.57 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID144766856
Molecular FormulaC26H35F2N6O8P
Molecular Weight628.57 g/mol
Exact Mass628.22
IUPAC Namecyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCO[C@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)[C@@H](F)[C@@](C)(O)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H35F2N6O8P/c1-16(22(36)41-17-10-6-4-7-11-17)33-43(38,42-18-12-8-5-9-13-18)40-14-26(28,39-3)23(27)25(2,37)34-15-30-19-20(34)31-24(29)32-21(19)35/h5,8-9,12-13,15-17,23,37H,4,6-7,10-11,14H2,1-3H3,(H,33,38)(H3,29,31,32,35)/t16?,23-,25+,26+,43?/m0/s1
InChIKeyBDPSNBHNLUYUEH-IUTULTJRSA-N
XLogP3.07
TPSA192.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2-amino-9-(hydroxymethyl)-1H-purin-6-one;cyclohexyl 2-[[[(2S,3S)-2-fluoro-3-hydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144654179
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144654123
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136506622
9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 159118786
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137277836
cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 170069402
cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144766862
cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828720
(2-amino-6-ethoxypurin-9-yl)methanol;cyclohexyl 2-[[[(2S,3S)-2-fluoro-2,3-dihydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828789
methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 136628458
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 144766856) is cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@](F)(COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)[C@@H](F)[C@@](C)(O)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BDPSNBHNLUYUEH-IUTULTJRSA-N. The full InChI is InChI=1S/C26H35F2N6O8P/c1-16(22(36)41-17-10-6-4-7-11-17)33-43(38,42-18-12-8-5-9-13-18)40-14-26(28,39-3)23(27)25(2,37)34-15-30-19-20(34)31-24(29)32-21(19)35/h5,8-9,12-13,15-17,23,37H,4,6-7,10-11,14H2,1-3H3,(H,33,38)(H3,29,31,32,35)/t16?,23-,25+,26+,43?/m0/s1.
What are the key properties of cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 628.57 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).