cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride

C22H29ClFN4O8P — CID 153328154

IUPACcyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
SMILESC[C@H](N[P@](=O)(OC[C@H]1OC[C@@H]([n+]2cc(F)c(N)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC1CCCC1.[Cl-]
InChIInChI=1S/C22H28FN4O8P.ClH/c1-14(21(28)33-15-7-5-6-8-15)26-36(30,35-16-9-3-2-4-10-16)32-13-19-31-12-18(34-19)27-11-17(23)20(24)25-22(27)29;/h2-4,9-11,14-15,18-19H,5-8,12-13H2,1H3,(H3,24,25,26,29,30);1H/t14-,18-,19-,36-;/m0./s1
InChIKeyDINFSRXRQOEYMJ-DQHXQZATSA-N
MW562.92 g/mol
LogP-1.07
Rot. Bonds10

About cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride

cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride (PubChem CID 153328154) has the molecular formula C22H29ClFN4O8P and a molecular weight of 562.92 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
PubChem CID153328154
Molecular FormulaC22H29ClFN4O8P
Molecular Weight562.92 g/mol
Exact Mass562.14
IUPAC Namecyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
SMILESC[C@H](N[P@](=O)(OC[C@H]1OC[C@@H]([n+]2cc(F)c(N)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC1CCCC1.[Cl-]
InChIInChI=1S/C22H28FN4O8P.ClH/c1-14(21(28)33-15-7-5-6-8-15)26-36(30,35-16-9-3-2-4-10-16)32-13-19-31-12-18(34-19)27-11-17(23)20(24)25-22(27)29;/h2-4,9-11,14-15,18-19H,5-8,12-13H2,1H3,(H3,24,25,26,29,30);1H/t14-,18-,19-,36-;/m0./s1
InChIKeyDINFSRXRQOEYMJ-DQHXQZATSA-N
XLogP-1.07
TPSA155.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.92
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 158010845
cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25261881
cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261725
cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25261728
cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556347
cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 130437776
cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123733469
cyclobutyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556340
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836
cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 161485657
cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125645
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?
The IUPAC name of cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride (CID 153328154) is cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride.
What is the SMILES notation for cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?
The canonical SMILES for cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride is C[C@H](N[P@](=O)(OC[C@H]1OC[C@@H]([n+]2cc(F)c(N)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC1CCCC1.[Cl-].
What is the InChIKey of cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?
The InChIKey is DINFSRXRQOEYMJ-DQHXQZATSA-N. The full InChI is InChI=1S/C22H28FN4O8P.ClH/c1-14(21(28)33-15-7-5-6-8-15)26-36(30,35-16-9-3-2-4-10-16)32-13-19-31-12-18(34-19)27-11-17(23)20(24)25-22(27)29;/h2-4,9-11,14-15,18-19H,5-8,12-13H2,1H3,(H3,24,25,26,29,30);1H/t14-,18-,19-,36-;/m0./s1.
What are the key properties of cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?
cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride has a molecular weight of 562.92 g/mol, XLogP of -1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride is sourced from PubChem (CID 153328154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).