[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate

C21H30FN5O3 — CID 123851529

IUPAC[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate
SMILESCC(=O)OC1(C)[C@@H](C)OC(n2cnc3c(NC4CCCCCC4)ncnc32)[C@]1(C)F
InChIInChI=1S/C21H30FN5O3/c1-13-21(4,30-14(2)28)20(3,22)19(29-13)27-12-25-16-17(23-11-24-18(16)27)26-15-9-7-5-6-8-10-15/h11-13,15,19H,5-10H2,1-4H3,(H,23,24,26)/t13-,19?,20+,21?/m1/s1
InChIKeyAKIHFULANIOJQR-NRDMYOSHSA-N
MW419.50 g/mol
LogP3.93
Rot. Bonds4

About [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate

[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate (PubChem CID 123851529) has the molecular formula C21H30FN5O3 and a molecular weight of 419.50 g/mol. Its IUPAC name is [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate
PubChem CID123851529
Molecular FormulaC21H30FN5O3
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate
SMILESCC(=O)OC1(C)[C@@H](C)OC(n2cnc3c(NC4CCCCCC4)ncnc32)[C@]1(C)F
InChIInChI=1S/C21H30FN5O3/c1-13-21(4,30-14(2)28)20(3,22)19(29-13)27-12-25-16-17(23-11-24-18(16)27)26-15-9-7-5-6-8-10-15/h11-13,15,19H,5-10H2,1-4H3,(H,23,24,26)/t13-,19?,20+,21?/m1/s1
InChIKeyAKIHFULANIOJQR-NRDMYOSHSA-N
XLogP3.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate with MolForge

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Related Compounds

(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
(2R,3R,4S,5R)-4-amino-2-[6-(cyclopentylamino)purin-9-yl]-5-methyloxolan-3-ol
CID 175676425
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
CID 141279232
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
S-[[5-[6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
CID 170721866
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate (CID 123851529) is [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate is CC(=O)OC1(C)[C@@H](C)OC(n2cnc3c(NC4CCCCCC4)ncnc32)[C@]1(C)F.
What is the InChIKey of [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate?
The InChIKey is AKIHFULANIOJQR-NRDMYOSHSA-N. The full InChI is InChI=1S/C21H30FN5O3/c1-13-21(4,30-14(2)28)20(3,22)19(29-13)27-12-25-16-17(23-11-24-18(16)27)26-15-9-7-5-6-8-10-15/h11-13,15,19H,5-10H2,1-4H3,(H,23,24,26)/t13-,19?,20+,21?/m1/s1.
What are the key properties of [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate?
[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate has a molecular weight of 419.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate is sourced from PubChem (CID 123851529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).