(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C19H23FN3O9P — CID 134208547

IUPAC(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)O)Oc3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN3O9P/c1-10-8-23(19(28)21-16(10)25)17-14(20)15(24)13(31-17)9-30-33(29,22-11(2)18(26)27)32-12-6-4-3-5-7-12/h3-8,11,13-15,17,24H,9H2,1-2H3,(H,22,29)(H,26,27)(H,21,25,28)/t11-,13-,14+,15-,17-,33?/m0/s1
InChIKeyIYFNSLRJFHXIOR-IAEBPNRMSA-N
MW487.38 g/mol
LogP0.71
Rot. Bonds9

About (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 134208547) has the molecular formula C19H23FN3O9P and a molecular weight of 487.38 g/mol. Its IUPAC name is (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
PubChem CID134208547
Molecular FormulaC19H23FN3O9P
Molecular Weight487.38 g/mol
Exact Mass487.12
IUPAC Name(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)O)Oc3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN3O9P/c1-10-8-23(19(28)21-16(10)25)17-14(20)15(24)13(31-17)9-30-33(29,22-11(2)18(26)27)32-12-6-4-3-5-7-12/h3-8,11,13-15,17,24H,9H2,1-2H3,(H,22,29)(H,26,27)(H,21,25,28)/t11-,13-,14+,15-,17-,33?/m0/s1
InChIKeyIYFNSLRJFHXIOR-IAEBPNRMSA-N
XLogP0.71
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[(3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166164354
prop-2-enyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134224279
1-[(2S,3R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;(2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163422277
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428094
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428079
propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121428047
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate
CID 162505141
(2S)-3-[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-2-methylpropanoic acid
CID 157341453
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166922759
propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[dideuterio-[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163550404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 134208547) is (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is Cc1cn([C@H]2O[C@@H](COP(=O)(N[C@@H](C)C(=O)O)Oc3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is IYFNSLRJFHXIOR-IAEBPNRMSA-N. The full InChI is InChI=1S/C19H23FN3O9P/c1-10-8-23(19(28)21-16(10)25)17-14(20)15(24)13(31-17)9-30-33(29,22-11(2)18(26)27)32-12-6-4-3-5-7-12/h3-8,11,13-15,17,24H,9H2,1-2H3,(H,22,29)(H,26,27)(H,21,25,28)/t11-,13-,14+,15-,17-,33?/m0/s1.
What are the key properties of (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 487.38 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 134208547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).