ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

About ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 134165565) has the molecular formula C24H31ClFN6O6PS and a molecular weight of 617.04 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Name	ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID	134165565
Molecular Formula	C24H31ClFN6O6PS
Molecular Weight	617.04 g/mol
Exact Mass	616.14
IUPAC Name	ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILES	CCOC(=O)[C@@H](C)N[P@@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1
InChI	InChI=1S/C24H31ClFN6O6PS/c1-5-35-23(34)14(2)31-39(40,38-16-9-7-6-8-10-16)36-12-24(11-25)19(33)17(26)22(37-24)32-13-28-18-20(27-4)29-15(3)30-21(18)32/h6-10,13-14,17,19,22,33H,5,11-12H2,1-4H3,(H,31,40)(H,27,29,30)/t14-,17-,19+,22-,24-,39-/m1/s1
InChIKey	ZNIWLUPPLJTWHI-HIKCVRJKSA-N
XLogP	3.24
TPSA	141.88 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.04
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 134165565) is ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is ZNIWLUPPLJTWHI-HIKCVRJKSA-N. The full InChI is InChI=1S/C24H31ClFN6O6PS/c1-5-35-23(34)14(2)31-39(40,38-16-9-7-6-8-10-16)36-12-24(11-25)19(33)17(26)22(37-24)32-13-28-18-20(27-4)29-15(3)30-21(18)32/h6-10,13-14,17,19,22,33H,5,11-12H2,1-4H3,(H,31,40)(H,27,29,30)/t14-,17-,19+,22-,24-,39-/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 617.04 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 134165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).