(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C12H18FN4O6PS — CID 145072884

IUPAC(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(O)OC[C@@H]1C[C@H](F)[C@H](n2ccc(N)nc2=O)S1)C(=O)O
InChIInChI=1S/C12H18FN4O6PS/c1-6(11(18)19)16-24(21,22)23-5-7-4-8(13)10(25-7)17-3-2-9(14)15-12(17)20/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H2,14,15,20)(H2,16,21,22)/t6-,7-,8-,10+/m0/s1
InChIKeyPCZIZLOTBPIRIB-AZQAYCESSA-N
MW396.34 g/mol
LogP0.35
Rot. Bonds7

About (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 145072884) has the molecular formula C12H18FN4O6PS and a molecular weight of 396.34 g/mol. Its IUPAC name is (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
PubChem CID145072884
Molecular FormulaC12H18FN4O6PS
Molecular Weight396.34 g/mol
Exact Mass396.07
IUPAC Name(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(O)OC[C@@H]1C[C@H](F)[C@H](n2ccc(N)nc2=O)S1)C(=O)O
InChIInChI=1S/C12H18FN4O6PS/c1-6(11(18)19)16-24(21,22)23-5-7-4-8(13)10(25-7)17-3-2-9(14)15-12(17)20/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H2,14,15,20)(H2,16,21,22)/t6-,7-,8-,10+/m0/s1
InChIKeyPCZIZLOTBPIRIB-AZQAYCESSA-N
XLogP0.35
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-N-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]phosphonamidic acid
CID 121315175
4-amino-1-(3-fluoro-5-methylthiolan-2-yl)pyrimidin-2-one
CID 145072910
(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 25051140
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254
(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 46875798
tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 155057293
4-amino-1-methylpyrimidin-2-one;2-[[hydroxy(2-methoxybutoxy)phosphoryl]amino]propanoic acid
CID 143708484
4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905769
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy]phenyl]peroxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 130298102
methyl 3-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxy-2,2-dimethylpropanoate
CID 130297949
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153353958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 145072884) is (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(O)OC[C@@H]1C[C@H](F)[C@H](n2ccc(N)nc2=O)S1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
The InChIKey is PCZIZLOTBPIRIB-AZQAYCESSA-N. The full InChI is InChI=1S/C12H18FN4O6PS/c1-6(11(18)19)16-24(21,22)23-5-7-4-8(13)10(25-7)17-3-2-9(14)15-12(17)20/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H2,14,15,20)(H2,16,21,22)/t6-,7-,8-,10+/m0/s1.
What are the key properties of (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 396.34 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 145072884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).