4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

C24H25F3N5O9P — CID 123159896

IUPAC4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP2(=O)OCCC(c3cccc(C(F)(F)F)c3)O2)C2OC(=O)OC21C
InChIInChI=1S/C24H25F3N5O9P/c1-3-35-19-16-18(30-21(28)31-19)32(11-29-16)20-23(2)17(39-22(33)40-23)15(38-20)10-37-42(34)36-8-7-14(41-42)12-5-4-6-13(9-12)24(25,26)27/h4-6,9,11,14-15,17,20H,3,7-8,10H2,1-2H3,(H2,28,30,31)
InChIKeyJRHCMPPKAJSUCX-UHFFFAOYSA-N
MW615.46 g/mol
LogP4.32
Rot. Bonds7

About 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (PubChem CID 123159896) has the molecular formula C24H25F3N5O9P and a molecular weight of 615.46 g/mol. Its IUPAC name is 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.

Molecular Properties

Compound Name4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
PubChem CID123159896
Molecular FormulaC24H25F3N5O9P
Molecular Weight615.46 g/mol
Exact Mass615.13
IUPAC Name4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
SMILESCCOc1nc(N)nc2c1ncn2C1OC(COP2(=O)OCCC(c3cccc(C(F)(F)F)c3)O2)C2OC(=O)OC21C
InChIInChI=1S/C24H25F3N5O9P/c1-3-35-19-16-18(30-21(28)31-19)32(11-29-16)20-23(2)17(39-22(33)40-23)15(38-20)10-37-42(34)36-8-7-14(41-42)12-5-4-6-13(9-12)24(25,26)27/h4-6,9,11,14-15,17,20H,3,7-8,10H2,1-2H3,(H2,28,30,31)
InChIKeyJRHCMPPKAJSUCX-UHFFFAOYSA-N
XLogP4.32
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one with MolForge

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Related Compounds

(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one;(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2S,4R)-4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 160574046
(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 71657021
(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 71656833
[5-(2-amino-6-ethoxypurin-9-yl)-2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-methyloxolan-3-yl] propanoate
CID 123213256
(3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 71657117
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 159891123
9-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 45102284
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159138338
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
9-[(4aR,6R,7R,7aR)-7-fluoro-2-methyl-2-oxo-7-(trideuteriomethyl)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine;(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-(trideuteriomethyl)oxolan-3-ol;ethanol
CID 161154166
pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate
CID 143412549
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?
The IUPAC name of 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (CID 123159896) is 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.
What is the SMILES notation for 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?
The canonical SMILES for 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is CCOc1nc(N)nc2c1ncn2C1OC(COP2(=O)OCCC(c3cccc(C(F)(F)F)c3)O2)C2OC(=O)OC21C.
What is the InChIKey of 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?
The InChIKey is JRHCMPPKAJSUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N5O9P/c1-3-35-19-16-18(30-21(28)31-19)32(11-29-16)20-23(2)17(39-22(33)40-23)15(38-20)10-37-42(34)36-8-7-14(41-42)12-5-4-6-13(9-12)24(25,26)27/h4-6,9,11,14-15,17,20H,3,7-8,10H2,1-2H3,(H2,28,30,31).
What are the key properties of 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?
4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one has a molecular weight of 615.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-ethoxypurin-9-yl)-3a-methyl-6-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 123159896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).