(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

C14H20FN2O9P — CID 157341453

IUPAC(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
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(O)C[C@@H](C)C(=O)O)C(O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20FN2O9P/c1-6-3-17(14(22)16-11(6)19)12-9(15)10(18)8(26-12)4-25-27(23,24)5-7(2)13(20)21/h3,7-10,12,18H,4-5H2,1-2H3,(H,20,21)(H,23,24)(H,16,19,22)/t7-,8+,9-,10?,12+/m1/s1
InChIKeyYYYPAOKEFCXXKU-IREIALEBSA-N
MW410.29 g/mol
LogP-0.64
Rot. Bonds7

About (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

(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 (PubChem CID 157341453) has the molecular formula C14H20FN2O9P and a molecular weight of 410.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157341453
Molecular FormulaC14H20FN2O9P
Molecular Weight410.29 g/mol
Exact Mass410.09
IUPAC Name(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
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(O)C[C@@H](C)C(=O)O)C(O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20FN2O9P/c1-6-3-17(14(22)16-11(6)19)12-9(15)10(18)8(26-12)4-25-27(23,24)5-7(2)13(20)21/h3,7-10,12,18H,4-5H2,1-2H3,(H,20,21)(H,23,24)(H,16,19,22)/t7-,8+,9-,10?,12+/m1/s1
InChIKeyYYYPAOKEFCXXKU-IREIALEBSA-N
XLogP-0.64
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 152784244
(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
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
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
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157210661
propan-2-yl (2S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157210662
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155537750
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn([C@H]2O[C@@H](COP(=O)(O)C[C@@H](C)C(=O)O)C(O)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (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?
The InChIKey is YYYPAOKEFCXXKU-IREIALEBSA-N. The full InChI is InChI=1S/C14H20FN2O9P/c1-6-3-17(14(22)16-11(6)19)12-9(15)10(18)8(26-12)4-25-27(23,24)5-7(2)13(20)21/h3,7-10,12,18H,4-5H2,1-2H3,(H,20,21)(H,23,24)(H,16,19,22)/t7-,8+,9-,10?,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.29 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157341453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).