ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34FN6O9P — CID 53317514

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCCOC)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H34FN6O9P/c1-5-37-22(34)15(2)31-42(35,41-16-9-7-6-8-10-16)39-13-17-19(33)25(3,26)23(40-17)32-14-28-18-20(32)29-24(27)30-21(18)38-12-11-36-4/h6-10,14-15,17,19,23,33H,5,11-13H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,42?/m0/s1
InChIKeyDJQLPEZRDWSAET-UFGIKPJJSA-N
MW612.55 g/mol
LogP2.17
Rot. Bonds14

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

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53317514) has the molecular formula C25H34FN6O9P and a molecular weight of 612.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID53317514
Molecular FormulaC25H34FN6O9P
Molecular Weight612.55 g/mol
Exact Mass612.21
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCCOC)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C25H34FN6O9P/c1-5-37-22(34)15(2)31-42(35,41-16-9-7-6-8-10-16)39-13-17-19(33)25(3,26)23(40-17)32-14-28-18-20(32)29-24(27)30-21(18)38-12-11-36-4/h6-10,14-15,17,19,23,33H,5,11-13H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,42?/m0/s1
InChIKeyDJQLPEZRDWSAET-UFGIKPJJSA-N
XLogP2.17
TPSA191.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53317514) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCCOC)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is DJQLPEZRDWSAET-UFGIKPJJSA-N. The full InChI is InChI=1S/C25H34FN6O9P/c1-5-37-22(34)15(2)31-42(35,41-16-9-7-6-8-10-16)39-13-17-19(33)25(3,26)23(40-17)32-14-28-18-20(32)29-24(27)30-21(18)38-12-11-36-4/h6-10,14-15,17,19,23,33H,5,11-13H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,42?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 612.55 g/mol, XLogP of 2.17, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53317514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).