(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

C11H17FN6O3S — CID 134229805

IUPAC(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](N2CN=C3C2=NC(F)=NC3(N)N)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17FN6O3S/c1-22-2-4-5(19)6(20)9(21-4)18-3-15-7-8(18)16-10(12)17-11(7,13)14/h4-6,9,19-20H,2-3,13-14H2,1H3/t4-,5-,6-,9-/m1/s1
InChIKeyCGQWPHZIVKGBDR-MWKIOEHESA-N
MW332.36 g/mol
LogP-2.18
Rot. Bonds3

About (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 134229805) has the molecular formula C11H17FN6O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID134229805
Molecular FormulaC11H17FN6O3S
Molecular Weight332.36 g/mol
Exact Mass332.11
IUPAC Name(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](N2CN=C3C2=NC(F)=NC3(N)N)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17FN6O3S/c1-22-2-4-5(19)6(20)9(21-4)18-3-15-7-8(18)16-10(12)17-11(7,13)14/h4-6,9,19-20H,2-3,13-14H2,1H3/t4-,5-,6-,9-/m1/s1
InChIKeyCGQWPHZIVKGBDR-MWKIOEHESA-N
XLogP-2.18
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 134229805) is (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](N2CN=C3C2=NC(F)=NC3(N)N)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is CGQWPHZIVKGBDR-MWKIOEHESA-N. The full InChI is InChI=1S/C11H17FN6O3S/c1-22-2-4-5(19)6(20)9(21-4)18-3-15-7-8(18)16-10(12)17-11(7,13)14/h4-6,9,19-20H,2-3,13-14H2,1H3/t4-,5-,6-,9-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 332.36 g/mol, XLogP of -2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6,6-diamino-2-fluoro-8H-purin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 134229805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).