[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid

About [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid (PubChem CID 130335508) 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]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid.

Molecular Properties

Compound Name	[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid
PubChem CID	130335508
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]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid
SMILES	C[C@@H](C(=O)OCc1ccccc1)N(C[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)P(=O)(O)O
InChI	InChI=1S/C19H24FN4O7PS/c1-11(18(26)31-10-12-5-3-2-4-6-12)24(32(28,29)30)9-13-16(25)15(20)17(33-13)23-8-7-14(21)22-19(23)27/h2-8,11,13,15-17,25H,9-10H2,1H3,(H2,21,22,27)(H2,28,29,30)/t11-,13+,15-,16+,17+/m0/s1
InChIKey	ZZRBNAQUBYVXNY-QUESIWGOSA-N
XLogP	0.67
TPSA	168.21 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid?

The IUPAC name of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid (CID 130335508) is [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid.

What is the SMILES notation for [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid?

The canonical SMILES for [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid is C[C@@H](C(=O)OCc1ccccc1)N(C[C@H]1S[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid?

The InChIKey is ZZRBNAQUBYVXNY-QUESIWGOSA-N. The full InChI is InChI=1S/C19H24FN4O7PS/c1-11(18(26)31-10-12-5-3-2-4-6-12)24(32(28,29)30)9-13-16(25)15(20)17(33-13)23-8-7-14(21)22-19(23)27/h2-8,11,13,15-17,25H,9-10H2,1H3,(H2,21,22,27)(H2,28,29,30)/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]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid?

[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid has a molecular weight of 502.46 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid is sourced from PubChem (CID 130335508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).