propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

About propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 134478684) has the molecular formula C21H29FN3O9P and a molecular weight of 517.45 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID	134478684
Molecular Formula	C21H29FN3O9P
Molecular Weight	517.45 g/mol
Exact Mass	517.16
IUPAC Name	propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
SMILES	CCCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](F)n1ccc(=O)[nH]c1=O)[C@H](C)O)Oc1ccccc1
InChI	InChI=1S/C21H29FN3O9P/c1-4-12-31-19(28)14(2)24-35(30,34-16-8-6-5-7-9-16)32-13-17(15(3)26)33-20(22)25-11-10-18(27)23-21(25)29/h5-11,14-15,17,20,26H,4,12-13H2,1-3H3,(H,24,30)(H,23,27,29)/t14-,15-,17+,20+,35?/m0/s1
InChIKey	HRIOLAILXKNNKI-QTFRFKIRSA-N
XLogP	1.86
TPSA	158.18 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
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 propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 134478684) is propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](F)n1ccc(=O)[nH]c1=O)[C@H](C)O)Oc1ccccc1.

What is the InChIKey of propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HRIOLAILXKNNKI-QTFRFKIRSA-N. The full InChI is InChI=1S/C21H29FN3O9P/c1-4-12-31-19(28)14(2)24-35(30,34-16-8-6-5-7-9-16)32-13-17(15(3)26)33-20(22)25-11-10-18(27)23-21(25)29/h5-11,14-15,17,20,26H,4,12-13H2,1-3H3,(H,24,30)(H,23,27,29)/t14-,15-,17+,20+,35?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 517.45 g/mol, XLogP of 1.86, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134478684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).