ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate

About ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate (PubChem CID 171781869) has the molecular formula C23H41FN5O6PS and a molecular weight of 565.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name	ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate
PubChem CID	171781869
Molecular Formula	C23H41FN5O6PS
Molecular Weight	565.65 g/mol
Exact Mass	565.25
IUPAC Name	ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate
SMILES	CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)N(CCC(C)C)CCC(C)C
InChI	InChI=1S/C23H41FN5O6PS/c1-7-33-22(30)17(6)27-36(32,28(10-8-15(2)3)11-9-16(4)5)34-13-20-35-19(14-37-20)29-12-18(24)21(25)26-23(29)31/h12,15-17,19-20H,7-11,13-14H2,1-6H3,(H,27,32)(H2,25,26,31)/t17-,19-,20+,36?/m0/s1
InChIKey	JJDBZXIWQISENU-HHQVSRRGSA-N
XLogP	3.61
TPSA	138.01 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
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 ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate (CID 171781869) is ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)N(CCC(C)C)CCC(C)C.

What is the InChIKey of ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate?

The InChIKey is JJDBZXIWQISENU-HHQVSRRGSA-N. The full InChI is InChI=1S/C23H41FN5O6PS/c1-7-33-22(30)17(6)27-36(32,28(10-8-15(2)3)11-9-16(4)5)34-13-20-35-19(14-37-20)29-12-18(24)21(25)26-23(29)31/h12,15-17,19-20H,7-11,13-14H2,1-6H3,(H,27,32)(H2,25,26,31)/t17-,19-,20+,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate has a molecular weight of 565.65 g/mol, XLogP of 3.61, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 171781869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).