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

C29H43F2N10O10P — CID 161154166

IUPAC9-[(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
SMILESCCO.[2H]C([2H])([2H])[C@@]1(F)[C@@H]2OP(C)(=O)OC[C@H]2O[C@H]1n1cnc2c(OCC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCC)nc(N)nc21
InChIInChI=1S/C14H19FN5O5P.C13H18FN5O4.C2H6O/c1-4-22-11-8-10(18-13(16)19-11)20(6-17-8)12-14(2,15)9-7(24-12)5-23-26(3,21)25-9;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11;1-2-3/h6-7,9,12H,4-5H2,1-3H3,(H2,16,18,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);3H,2H2,1H3/t7-,9-,12-,14-,26?;6-,8-,11-,13-;/m11./s1/i2*2D3;
InChIKeyUPBPENUGMLVTFY-SKNXVPNWSA-N
MW766.73 g/mol
LogP1.46
Rot. Bonds9

About 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

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 (PubChem CID 161154166) has the molecular formula C29H43F2N10O10P and a molecular weight of 766.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID161154166
Molecular FormulaC29H43F2N10O10P
Molecular Weight766.73 g/mol
Exact Mass766.32
IUPAC Name9-[(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
SMILESCCO.[2H]C([2H])([2H])[C@@]1(F)[C@@H]2OP(C)(=O)OC[C@H]2O[C@H]1n1cnc2c(OCC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCC)nc(N)nc21
InChIInChI=1S/C14H19FN5O5P.C13H18FN5O4.C2H6O/c1-4-22-11-8-10(18-13(16)19-11)20(6-17-8)12-14(2,15)9-7(24-12)5-23-26(3,21)25-9;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11;1-2-3/h6-7,9,12H,4-5H2,1-3H3,(H2,16,18,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);3H,2H2,1H3/t7-,9-,12-,14-,26?;6-,8-,11-,13-;/m11./s1/i2*2D3;
InChIKeyUPBPENUGMLVTFY-SKNXVPNWSA-N
XLogP1.46
TPSA272.38 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.73
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
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
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 90300005
methyl 2-[[(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]amino]propanoate
CID 90284789
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
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
CID 118983149
[(2S)-2-[[(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]amino]butyl] 2-methylpropanoate
CID 118311530
2-[[(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]amino]-3-methylbutanoic acid
CID 90285110
2-methylpropyl (2R)-2-[[(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]amino]propanoate
CID 72548500
ethyl N-[(2S)-1-[[(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]propan-2-yl]carbamate
CID 118983162
9-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-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 118126180
(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 158807539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO.[2H]C([2H])([2H])[C@@]1(F)[C@@H]2OP(C)(=O)OC[C@H]2O[C@H]1n1cnc2c(OCC)nc(N)nc21.[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCC)nc(N)nc21.
What is the InChIKey of 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?
The InChIKey is UPBPENUGMLVTFY-SKNXVPNWSA-N. The full InChI is InChI=1S/C14H19FN5O5P.C13H18FN5O4.C2H6O/c1-4-22-11-8-10(18-13(16)19-11)20(6-17-8)12-14(2,15)9-7(24-12)5-23-26(3,21)25-9;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11;1-2-3/h6-7,9,12H,4-5H2,1-3H3,(H2,16,18,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);3H,2H2,1H3/t7-,9-,12-,14-,26?;6-,8-,11-,13-;/m11./s1/i2*2D3;.
What are the key properties of 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?
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 has a molecular weight of 766.73 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161154166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).