cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate

C21H36FN4O6P — CID 155051556

IUPACcyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate
SMILESC=P(C)(N[C@@H](C)C(=O)OC1CCCCC1)OC[C@@H](N[C@H](CF)n1ccc(=O)[nH]c1=O)[C@H](C)O
InChIInChI=1S/C21H36FN4O6P/c1-14(20(29)32-16-8-6-5-7-9-16)25-33(3,4)31-13-17(15(2)27)23-18(12-22)26-11-10-19(28)24-21(26)30/h10-11,14-18,23,25,27H,3,5-9,12-13H2,1-2,4H3,(H,24,28,30)/t14-,15-,17+,18-,33?/m0/s1
InChIKeyKYJMXRMXEBMHDA-LSAWNAEASA-N
MW490.51 g/mol
LogP1.12
Rot. Bonds12

About cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate (PubChem CID 155051556) has the molecular formula C21H36FN4O6P and a molecular weight of 490.51 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate
PubChem CID155051556
Molecular FormulaC21H36FN4O6P
Molecular Weight490.51 g/mol
Exact Mass490.24
IUPAC Namecyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate
SMILESC=P(C)(N[C@@H](C)C(=O)OC1CCCCC1)OC[C@@H](N[C@H](CF)n1ccc(=O)[nH]c1=O)[C@H](C)O
InChIInChI=1S/C21H36FN4O6P/c1-14(20(29)32-16-8-6-5-7-9-16)25-33(3,4)31-13-17(15(2)27)23-18(12-22)26-11-10-19(28)24-21(26)30/h10-11,14-18,23,25,27H,3,5-9,12-13H2,1-2,4H3,(H,24,28,30)/t14-,15-,17+,18-,33?/m0/s1
InChIKeyKYJMXRMXEBMHDA-LSAWNAEASA-N
XLogP1.12
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate with MolForge

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Related Compounds

cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144829068
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
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 123797255
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123876299
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123789736
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
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 (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 163999848
cyclohexyl 2-[[[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]propanoate
CID 123600330
cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 66562108
propan-2-yl (2R)-2-[[cyclopentylsulfanyl-[(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]amino]propanoate
CID 90399076

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate (CID 155051556) is cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate is C=P(C)(N[C@@H](C)C(=O)OC1CCCCC1)OC[C@@H](N[C@H](CF)n1ccc(=O)[nH]c1=O)[C@H](C)O.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate?
The InChIKey is KYJMXRMXEBMHDA-LSAWNAEASA-N. The full InChI is InChI=1S/C21H36FN4O6P/c1-14(20(29)32-16-8-6-5-7-9-16)25-33(3,4)31-13-17(15(2)27)23-18(12-22)26-11-10-19(28)24-21(26)30/h10-11,14-18,23,25,27H,3,5-9,12-13H2,1-2,4H3,(H,24,28,30)/t14-,15-,17+,18-,33?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate has a molecular weight of 490.51 g/mol, XLogP of 1.12, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R,3S)-2-[[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethyl]amino]-3-hydroxybutoxy]-methyl-methylidene-λ5-phosphanyl]amino]propanoate is sourced from PubChem (CID 155051556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).