(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol

C21H24FN5O3S — CID 46875598

IUPAC(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ccccc2F)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
InChIKeySKEFGDREBIAUKI-ABLYXCJOSA-N
MW445.52 g/mol
LogP2.73
Rot. Bonds6

About (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol

(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 46875598) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID46875598
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ccccc2F)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIInChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
InChIKeySKEFGDREBIAUKI-ABLYXCJOSA-N
XLogP2.73
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (CID 46875598) is (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2ccccc2F)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is SKEFGDREBIAUKI-ABLYXCJOSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol has a molecular weight of 445.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 46875598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).