ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate

C16H21ClFN6O5P — CID 129033452

IUPACethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP1(=O)C[C@H]2[C@H](F)[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO1
InChIInChI=1S/C16H21ClFN6O5P/c1-3-27-15(25)7(2)23-30(26)5-8-9(4-28-30)29-14(10(8)18)24-6-20-11-12(19)21-16(17)22-13(11)24/h6-10,14H,3-5H2,1-2H3,(H,23,26)(H2,19,21,22)/t7-,8+,9+,10-,14+,30?/m0/s1
InChIKeyHNZHDOXQXWBPRV-LATGTSNCSA-N
MW462.81 g/mol
LogP1.68
Rot. Bonds5

About ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate

ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate (PubChem CID 129033452) has the molecular formula C16H21ClFN6O5P and a molecular weight of 462.81 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate
PubChem CID129033452
Molecular FormulaC16H21ClFN6O5P
Molecular Weight462.81 g/mol
Exact Mass462.10
IUPAC Nameethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP1(=O)C[C@H]2[C@H](F)[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO1
InChIInChI=1S/C16H21ClFN6O5P/c1-3-27-15(25)7(2)23-30(26)5-8-9(4-28-30)29-14(10(8)18)24-6-20-11-12(19)21-16(17)22-13(11)24/h6-10,14H,3-5H2,1-2H3,(H,23,26)(H2,19,21,22)/t7-,8+,9+,10-,14+,30?/m0/s1
InChIKeyHNZHDOXQXWBPRV-LATGTSNCSA-N
XLogP1.68
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate with MolForge

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Related Compounds

2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
CID 118550416
[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 123978102
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
(2S)-4-[[(4aR,6R,7S,7aR)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxy]-2-methylbutanoic acid
CID 156564719
bis([(2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propyl] propanoate);ethyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(6-amino-2-fluoropurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 159985195
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431163
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431174
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 139431168
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
CID 134336141
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150790801

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate (CID 129033452) is ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate is CCOC(=O)[C@H](C)NP1(=O)C[C@H]2[C@H](F)[C@H](n3cnc4c(N)nc(Cl)nc43)O[C@@H]2CO1.
What is the InChIKey of ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate?
The InChIKey is HNZHDOXQXWBPRV-LATGTSNCSA-N. The full InChI is InChI=1S/C16H21ClFN6O5P/c1-3-27-15(25)7(2)23-30(26)5-8-9(4-28-30)29-14(10(8)18)24-6-20-11-12(19)21-16(17)22-13(11)24/h6-10,14H,3-5H2,1-2H3,(H,23,26)(H2,19,21,22)/t7-,8+,9+,10-,14+,30?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate?
ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate has a molecular weight of 462.81 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R,3S,3aR,7aS)-2-(6-amino-2-chloropurin-9-yl)-3-fluoro-5-oxo-2,3,3a,4,7,7a-hexahydrofuro[3,2-d]oxaphosphinin-5-yl]amino]propanoate is sourced from PubChem (CID 129033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).