cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

C29H47FN5O9P — CID 123882247

IUPACcyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCC1(COP(=O)(NC(C)C(=O)OC2CCCCC2)NC(C)C(=O)OC2CCCCC2)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C29H47FN5O9P/c1-4-29(24(36)23(30)25(44-29)35-16-15-22(31)32-28(35)39)17-41-45(40,33-18(2)26(37)42-20-11-7-5-8-12-20)34-19(3)27(38)43-21-13-9-6-10-14-21/h15-16,18-21,23-25,36H,4-14,17H2,1-3H3,(H2,31,32,39)(H2,33,34,40)
InChIKeyNWYFASCNANQDCJ-UHFFFAOYSA-N
MW659.69 g/mol
LogP3.03
Rot. Bonds13

About cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 123882247) has the molecular formula C29H47FN5O9P and a molecular weight of 659.69 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
PubChem CID123882247
Molecular FormulaC29H47FN5O9P
Molecular Weight659.69 g/mol
Exact Mass659.31
IUPAC Namecyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
SMILESCCC1(COP(=O)(NC(C)C(=O)OC2CCCCC2)NC(C)C(=O)OC2CCCCC2)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C29H47FN5O9P/c1-4-29(24(36)23(30)25(44-29)35-16-15-22(31)32-28(35)39)17-41-45(40,33-18(2)26(37)42-20-11-7-5-8-12-20)34-19(3)27(38)43-21-13-9-6-10-14-21/h15-16,18-21,23-25,36H,4-14,17H2,1-3H3,(H2,31,32,39)(H2,33,34,40)
InChIKeyNWYFASCNANQDCJ-UHFFFAOYSA-N
XLogP3.03
TPSA193.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2S,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 140734096
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanide;cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methane
CID 159469095
cyclopentyl (2S)-2-[[[(2R,3R,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 122419472
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140833336
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate (CID 123882247) is cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is CCC1(COP(=O)(NC(C)C(=O)OC2CCCCC2)NC(C)C(=O)OC2CCCCC2)OC(n2ccc(N)nc2=O)C(F)C1O.
What is the InChIKey of cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
The InChIKey is NWYFASCNANQDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47FN5O9P/c1-4-29(24(36)23(30)25(44-29)35-16-15-22(31)32-28(35)39)17-41-45(40,33-18(2)26(37)42-20-11-7-5-8-12-20)34-19(3)27(38)43-21-13-9-6-10-14-21/h15-16,18-21,23-25,36H,4-14,17H2,1-3H3,(H2,31,32,39)(H2,33,34,40).
What are the key properties of cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate?
cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 659.69 g/mol, XLogP of 3.03, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 123882247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).