[(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

About [(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

[(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 (PubChem CID 121315175) has the molecular formula C19H24FN4O7PS and a molecular weight of 502.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	121315175
Molecular Formula	C19H24FN4O7PS
Molecular Weight	502.46 g/mol
Exact Mass	502.11
IUPAC Name	[(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
SMILES	C[C@H](NP(=O)(O)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)C(=O)OCc1ccccc1
InChI	InChI=1S/C19H24FN4O7PS/c1-11(18(26)30-9-12-5-3-2-4-6-12)23-32(28,29)31-10-13-16(25)15(20)17(33-13)24-8-7-14(21)22-19(24)27/h2-8,11,13,15-17,25H,9-10H2,1H3,(H2,21,22,27)(H2,23,28,29)/t11-,13+,15-,16+,17+/m0/s1
InChIKey	CEDTXGAWESLPMT-QUESIWGOSA-N
XLogP	0.98
TPSA	166.00 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H](NP(=O)(O)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)C(=O)OCc1ccccc1.

What is the InChIKey of [(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?

The InChIKey is CEDTXGAWESLPMT-QUESIWGOSA-N. The full InChI is InChI=1S/C19H24FN4O7PS/c1-11(18(26)30-9-12-5-3-2-4-6-12)23-32(28,29)31-10-13-16(25)15(20)17(33-13)24-8-7-14(21)22-19(24)27/h2-8,11,13,15-17,25H,9-10H2,1H3,(H2,21,22,27)(H2,23,28,29)/t11-,13+,15-,16+,17+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 502.46 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 121315175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).