[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid

C15H23FN3O10P — CID 172580875

IUPAC[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid
SMILESCCCOC(=O)[C@H](C)NP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H23FN3O10P/c1-3-6-27-13(23)8(2)18-30(25,26)28-7-15(16)11(22)10(21)12(29-15)19-5-4-9(20)17-14(19)24/h4-5,8,10-12,21-22H,3,6-7H2,1-2H3,(H,17,20,24)(H2,18,25,26)/t8-,10+,11-,12+,15+/m0/s1
InChIKeyJRWMNSDZXQZYKI-ZGWNKZGNSA-N
MW455.33 g/mol
LogP-1.50
Rot. Bonds9

About [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid

[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid (PubChem CID 172580875) has the molecular formula C15H23FN3O10P and a molecular weight of 455.33 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid
PubChem CID172580875
Molecular FormulaC15H23FN3O10P
Molecular Weight455.33 g/mol
Exact Mass455.11
IUPAC Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid
SMILESCCCOC(=O)[C@H](C)NP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H23FN3O10P/c1-3-6-27-13(23)8(2)18-30(25,26)28-7-15(16)11(22)10(21)12(29-15)19-5-4-9(20)17-14(19)24/h4-5,8,10-12,21-22H,3,6-7H2,1-2H3,(H,17,20,24)(H2,18,25,26)/t8-,10+,11-,12+,15+/m0/s1
InChIKeyJRWMNSDZXQZYKI-ZGWNKZGNSA-N
XLogP-1.50
TPSA189.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 25153167
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 87400870
propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 175678035
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 123508304
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118302598
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
CID 172580493
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123876299
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123731128
butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 51347377
ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate
CID 90714924
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 123681577
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91145411

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid (CID 172580875) is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid is CCCOC(=O)[C@H](C)NP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid?
The InChIKey is JRWMNSDZXQZYKI-ZGWNKZGNSA-N. The full InChI is InChI=1S/C15H23FN3O10P/c1-3-6-27-13(23)8(2)18-30(25,26)28-7-15(16)11(22)10(21)12(29-15)19-5-4-9(20)17-14(19)24/h4-5,8,10-12,21-22H,3,6-7H2,1-2H3,(H,17,20,24)(H2,18,25,26)/t8-,10+,11-,12+,15+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid?
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid has a molecular weight of 455.33 g/mol, XLogP of -1.50, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 172580875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).