[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate

C20H29FN6O4 — CID 170059111

IUPAC[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](CC(=O)CC(C)C)[C@@]1(C)F
InChIInChI=1S/C20H29FN6O4/c1-10(2)6-12(29)7-13-14(8-30-11(3)28)31-18(20(13,4)21)27-9-24-15-16(23-5)25-19(22)26-17(15)27/h9-10,13-14,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t13-,14-,18-,20-/m1/s1
InChIKeyQDWFOVRZGYIXPP-WMTXDGDDSA-N
MW436.49 g/mol
LogP2.26
Rot. Bonds8

About [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate (PubChem CID 170059111) has the molecular formula C20H29FN6O4 and a molecular weight of 436.49 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
PubChem CID170059111
Molecular FormulaC20H29FN6O4
Molecular Weight436.49 g/mol
Exact Mass436.22
IUPAC Name[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](CC(=O)CC(C)C)[C@@]1(C)F
InChIInChI=1S/C20H29FN6O4/c1-10(2)6-12(29)7-13-14(8-30-11(3)28)31-18(20(13,4)21)27-9-24-15-16(23-5)25-19(22)26-17(15)27/h9-10,13-14,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t13-,14-,18-,20-/m1/s1
InChIKeyQDWFOVRZGYIXPP-WMTXDGDDSA-N
XLogP2.26
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
CID 139294658
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 155655538
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
CID 166531487
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
CID 134222729
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanal
CID 155228762
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
CID 163889104
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122532049
ethyl (2R)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166727111

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate (CID 170059111) is [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](CC(=O)CC(C)C)[C@@]1(C)F.
What is the InChIKey of [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate?
The InChIKey is QDWFOVRZGYIXPP-WMTXDGDDSA-N. The full InChI is InChI=1S/C20H29FN6O4/c1-10(2)6-12(29)7-13-14(8-30-11(3)28)31-18(20(13,4)21)27-9-24-15-16(23-5)25-19(22)26-17(15)27/h9-10,13-14,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t13-,14-,18-,20-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate has a molecular weight of 436.49 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 170059111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).