(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol

C18H18F3N5O5 — CID 70869135

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)31-10-3-1-9(2-4-10)5-29-6-11-13(27)14(28)17(30-11)26-8-25-12-15(22)23-7-24-16(12)26/h1-4,7-8,11,13-14,17,27-28H,5-6H2,(H2,22,23,24)/t11-,13-,14-,17-/m1/s1
InChIKeyNBWVQSWNYAEGES-LSCFUAHRSA-N
MW441.37 g/mol
LogP1.14
Rot. Bonds6

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol (PubChem CID 70869135) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
PubChem CID70869135
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)31-10-3-1-9(2-4-10)5-29-6-11-13(27)14(28)17(30-11)26-8-25-12-15(22)23-7-24-16(12)26/h1-4,7-8,11,13-14,17,27-28H,5-6H2,(H2,22,23,24)/t11-,13-,14-,17-/m1/s1
InChIKeyNBWVQSWNYAEGES-LSCFUAHRSA-N
XLogP1.14
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
CID 161404053
4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
CID 58701491
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol (CID 70869135) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol?
The InChIKey is NBWVQSWNYAEGES-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H18F3N5O5/c19-18(20,21)31-10-3-1-9(2-4-10)5-29-6-11-13(27)14(28)17(30-11)26-8-25-12-15(22)23-7-24-16(12)26/h1-4,7-8,11,13-14,17,27-28H,5-6H2,(H2,22,23,24)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol has a molecular weight of 441.37 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 70869135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).