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

C28H26F3N7O4 — CID 25260173

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H26F3N7O4/c29-28(30,31)18-6-3-15(4-7-18)12-41-13-20-22(39)23(40)26(42-20)38-25-21(24(32)35-14-36-25)37-27(38)34-11-16-5-8-19-17(10-16)2-1-9-33-19/h1-10,14,20,22-23,26,39-40H,11-13H2,(H,34,37)(H2,32,35,36)/t20-,22-,23-,26-/m1/s1
InChIKeyAZIXNDKDTLENJY-HUBRGWSESA-N
MW581.56 g/mol
LogP3.42
Rot. Bonds8

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

(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol (PubChem CID 25260173) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol
PubChem CID25260173
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H26F3N7O4/c29-28(30,31)18-6-3-15(4-7-18)12-41-13-20-22(39)23(40)26(42-20)38-25-21(24(32)35-14-36-25)37-27(38)34-11-16-5-8-19-17(10-16)2-1-9-33-19/h1-10,14,20,22-23,26,39-40H,11-13H2,(H,34,37)(H2,32,35,36)/t20-,22-,23-,26-/m1/s1
InChIKeyAZIXNDKDTLENJY-HUBRGWSESA-N
XLogP3.42
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol (CID 25260173) is (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COCc2ccc(C(F)(F)F)cc2)[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-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol?
The InChIKey is AZIXNDKDTLENJY-HUBRGWSESA-N. The full InChI is InChI=1S/C28H26F3N7O4/c29-28(30,31)18-6-3-15(4-7-18)12-41-13-20-22(39)23(40)26(42-20)38-25-21(24(32)35-14-36-25)37-27(38)34-11-16-5-8-19-17(10-16)2-1-9-33-19/h1-10,14,20,22-23,26,39-40H,11-13H2,(H,34,37)(H2,32,35,36)/t20-,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-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol has a molecular weight of 581.56 g/mol, XLogP of 3.42, 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-[[4-(trifluoromethyl)phenyl]methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 25260173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).