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

C24H31ClFN6O7P — CID 134165545

IUPACethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N[P@](=O)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H31ClFN6O7P/c1-5-36-23(34)14(2)31-40(35,39-16-9-7-6-8-10-16)37-12-24(11-25)19(33)17(26)22(38-24)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,31,35)(H,27,29,30)/t14-,17+,19+,22-,24-,40+/m1/s1
InChIKeyZUQYWJXZZXPEJO-ADTLDGCASA-N
MW600.97 g/mol
LogP3.13
Rot. Bonds12

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

ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134165545) has the molecular formula C24H31ClFN6O7P and a molecular weight of 600.97 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID134165545
Molecular FormulaC24H31ClFN6O7P
Molecular Weight600.97 g/mol
Exact Mass600.17
IUPAC Nameethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N[P@](=O)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C24H31ClFN6O7P/c1-5-36-23(34)14(2)31-40(35,39-16-9-7-6-8-10-16)37-12-24(11-25)19(33)17(26)22(38-24)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,31,35)(H,27,29,30)/t14-,17+,19+,22-,24-,40+/m1/s1
InChIKeyZUQYWJXZZXPEJO-ADTLDGCASA-N
XLogP3.13
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

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
ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134165666
propan-2-yl (2S)-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 134165559
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165592
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134165503
ethyl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 161239957
ethyl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165692
ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 157371480
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134165787
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134165777
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165635
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165633

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134165545) is ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@](=O)(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,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZUQYWJXZZXPEJO-ADTLDGCASA-N. The full InChI is InChI=1S/C24H31ClFN6O7P/c1-5-36-23(34)14(2)31-40(35,39-16-9-7-6-8-10-16)37-12-24(11-25)19(33)17(26)22(38-24)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,31,35)(H,27,29,30)/t14-,17+,19+,22-,24-,40+/m1/s1.
What are the key properties of ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 600.97 g/mol, XLogP of 3.13, 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,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134165545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).