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

C16H15F2N5O5 — CID 11361425

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(Oc2ccc(F)cc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H15F2N5O5/c17-6-1-2-8(7(18)3-6)28-16-21-13(19)10-14(22-16)23(5-20-10)15-12(26)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-26H,4H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1
InChIKeyWOIJNENCPOALBK-SDBHATRESA-N
MW395.32 g/mol
LogP0.09
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11361425) has the molecular formula C16H15F2N5O5 and a molecular weight of 395.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11361425
Molecular FormulaC16H15F2N5O5
Molecular Weight395.32 g/mol
Exact Mass395.10
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(Oc2ccc(F)cc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H15F2N5O5/c17-6-1-2-8(7(18)3-6)28-16-21-13(19)10-14(22-16)23(5-20-10)15-12(26)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-26H,4H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1
InChIKeyWOIJNENCPOALBK-SDBHATRESA-N
XLogP0.09
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
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
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
CID 143600583
(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 24780094
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,4S,5R)-2-[6-amino-2-[2-(2-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876732
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11361425) is (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(Oc2ccc(F)cc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WOIJNENCPOALBK-SDBHATRESA-N. The full InChI is InChI=1S/C16H15F2N5O5/c17-6-1-2-8(7(18)3-6)28-16-21-13(19)10-14(22-16)23(5-20-10)15-12(26)11(25)9(4-24)27-15/h1-3,5,9,11-12,15,24-26H,4H2,(H2,19,21,22)/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 395.32 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).