(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol

C27H24F3N7O4 — CID 25260174

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24F3N7O4/c28-16-7-14(8-17(29)20(16)30)10-40-11-19-22(38)23(39)26(41-19)37-25-21(24(31)34-12-35-25)36-27(37)33-9-13-3-4-18-15(6-13)2-1-5-32-18/h1-8,12,19,22-23,26,38-39H,9-11H2,(H,33,36)(H2,31,34,35)/t19-,22-,23-,26-/m1/s1
InChIKeyFHFVZVSWLJLWTQ-VJUOEERUSA-N
MW567.53 g/mol
LogP2.82
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol (PubChem CID 25260174) has the molecular formula C27H24F3N7O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol
PubChem CID25260174
Molecular FormulaC27H24F3N7O4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H24F3N7O4/c28-16-7-14(8-17(29)20(16)30)10-40-11-19-22(38)23(39)26(41-19)37-25-21(24(31)34-12-35-25)36-27(37)33-9-13-3-4-18-15(6-13)2-1-5-32-18/h1-8,12,19,22-23,26,38-39H,9-11H2,(H,33,36)(H2,31,34,35)/t19-,22-,23-,26-/m1/s1
InChIKeyFHFVZVSWLJLWTQ-VJUOEERUSA-N
XLogP2.82
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

Soraprazan
CID 213054
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-fluoro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203539
US10428104, Example 112
CID 122497045
4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
CID 25195349
(2r,3r,4s,5r)-2-(6-Amino-8-((Quinolin-7-Ylmethyl)amino)-9h-Purin-9-Yl)-5-(Hydroxymethyl)tetrahydrofuran-3,4-Diol
CID 25259722
Adenosine-derived inhibitor, 16
CID 25260173
adenosine-derived inhibitor (Grp78), 6
CID 53310686
(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460362
(1S,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-ylmethoxy)cyclopentane-1,2-diol
CID 126637780
US10570140, Example 6
CID 137479638
8-[(Quinolin-2-Ylmethyl)amino]adenosine
CID 49843461

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol (CID 25260174) is (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2cc(F)c(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol?
The InChIKey is FHFVZVSWLJLWTQ-VJUOEERUSA-N. The full InChI is InChI=1S/C27H24F3N7O4/c28-16-7-14(8-17(29)20(16)30)10-40-11-19-22(38)23(39)26(41-19)37-25-21(24(31)34-12-35-25)36-27(37)33-9-13-3-4-18-15(6-13)2-1-5-32-18/h1-8,12,19,22-23,26,38-39H,9-11H2,(H,33,36)(H2,31,34,35)/t19-,22-,23-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol has a molecular weight of 567.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[(3,4,5-trifluorophenyl)methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 25260174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).