(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H35FN6O7 — CID 10053292

IUPAC(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1nc(OCc2ccnc(F)c2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H35FN6O7/c26-17-11-15(7-8-28-17)13-38-23-18-22(30-25(27)31-23)32(14-29-18)9-5-3-1-2-4-6-10-37-24-21(36)20(35)19(34)16(12-33)39-24/h7-8,11,14,16,19-21,24,33-36H,1-6,9-10,12-13H2,(H2,27,30,31)/t16-,19-,20+,21-,24-/m1/s1
InChIKeySNKSFHNMYOLLJS-OREFEKLXSA-N
MW550.59 g/mol
LogP0.68
Rot. Bonds14

About (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10053292) has the molecular formula C25H35FN6O7 and a molecular weight of 550.59 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10053292
Molecular FormulaC25H35FN6O7
Molecular Weight550.59 g/mol
Exact Mass550.26
IUPAC Name(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1nc(OCc2ccnc(F)c2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H35FN6O7/c26-17-11-15(7-8-28-17)13-38-23-18-22(30-25(27)31-23)32(14-29-18)9-5-3-1-2-4-6-10-37-24-21(36)20(35)19(34)16(12-33)39-24/h7-8,11,14,16,19-21,24,33-36H,1-6,9-10,12-13H2,(H2,27,30,31)/t16-,19-,20+,21-,24-/m1/s1
InChIKeySNKSFHNMYOLLJS-OREFEKLXSA-N
XLogP0.68
TPSA191.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10053292) is (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1nc(OCc2ccnc(F)c2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SNKSFHNMYOLLJS-OREFEKLXSA-N. The full InChI is InChI=1S/C25H35FN6O7/c26-17-11-15(7-8-28-17)13-38-23-18-22(30-25(27)31-23)32(14-29-18)9-5-3-1-2-4-6-10-37-24-21(36)20(35)19(34)16(12-33)39-24/h7-8,11,14,16,19-21,24,33-36H,1-6,9-10,12-13H2,(H2,27,30,31)/t16-,19-,20+,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 550.59 g/mol, XLogP of 0.68, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(2-fluoro-4-pyridinyl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10053292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).