(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16ClF2N5O4 — CID 66754968

IUPAC(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4c(F)ccc(F)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16ClF2N5O4/c18-11-7(8(19)1-2-9(11)20)3-21-15-12-16(23-5-22-15)25(6-24-12)17-14(28)13(27)10(4-26)29-17/h1-2,5-6,10,13-14,17,26-28H,3-4H2,(H,21,22,23)/t10-,13-,14-,17-/m1/s1
InChIKeyOHTFPHJXSZUNIP-IWCJZZDYSA-N
MW427.80 g/mol
LogP0.98
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66754968) has the molecular formula C17H16ClF2N5O4 and a molecular weight of 427.80 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66754968
Molecular FormulaC17H16ClF2N5O4
Molecular Weight427.80 g/mol
Exact Mass427.09
IUPAC Name(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4c(F)ccc(F)c4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16ClF2N5O4/c18-11-7(8(19)1-2-9(11)20)3-21-15-12-16(23-5-22-15)25(6-24-12)17-14(28)13(27)10(4-26)29-17/h1-2,5-6,10,13-14,17,26-28H,3-4H2,(H,21,22,23)/t10-,13-,14-,17-/m1/s1
InChIKeyOHTFPHJXSZUNIP-IWCJZZDYSA-N
XLogP0.98
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754543
(3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753893
(2R,3R,4S,5R)-2-[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753892
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66754968) is (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4c(F)ccc(F)c4Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OHTFPHJXSZUNIP-IWCJZZDYSA-N. The full InChI is InChI=1S/C17H16ClF2N5O4/c18-11-7(8(19)1-2-9(11)20)3-21-15-12-16(23-5-22-15)25(6-24-12)17-14(28)13(27)10(4-26)29-17/h1-2,5-6,10,13-14,17,26-28H,3-4H2,(H,21,22,23)/t10-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 427.80 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66754968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).