(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

C17H17F2N5O5 — CID 24780094

IUPAC(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)nc(Oc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C17H17F2N5O5/c1-27-13-12(26)10(5-25)29-16(13)24-6-21-11-14(20)22-17(23-15(11)24)28-7-2-3-8(18)9(19)4-7/h2-4,6,10,12-13,16,25-26H,5H2,1H3,(H2,20,22,23)/t10-,12-,13-,16+/m1/s1
InChIKeyJYOWRDDMYCFMOZ-VSBTWAGUSA-N
MW409.35 g/mol
LogP0.74
Rot. Bonds5

About (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 24780094) has the molecular formula C17H17F2N5O5 and a molecular weight of 409.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
PubChem CID24780094
Molecular FormulaC17H17F2N5O5
Molecular Weight409.35 g/mol
Exact Mass409.12
IUPAC Name(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)nc(Oc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C17H17F2N5O5/c1-27-13-12(26)10(5-25)29-16(13)24-6-21-11-14(20)22-17(23-15(11)24)28-7-2-3-8(18)9(19)4-7/h2-4,6,10,12-13,16,25-26H,5H2,1H3,(H2,20,22,23)/t10-,12-,13-,16+/m1/s1
InChIKeyJYOWRDDMYCFMOZ-VSBTWAGUSA-N
XLogP0.74
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
CID 143600583
(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 143600584
(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11361425
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 24780094) is (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)nc(Oc3ccc(F)c(F)c3)nc21.
What is the InChIKey of (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The InChIKey is JYOWRDDMYCFMOZ-VSBTWAGUSA-N. The full InChI is InChI=1S/C17H17F2N5O5/c1-27-13-12(26)10(5-25)29-16(13)24-6-21-11-14(20)22-17(23-15(11)24)28-7-2-3-8(18)9(19)4-7/h2-4,6,10,12-13,16,25-26H,5H2,1H3,(H2,20,22,23)/t10-,12-,13-,16+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 409.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 24780094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).