(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol

C26H26FN7O4 — CID 155138470

IUPAC(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2cnc3[nH]ccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H26FN7O4/c1-33(10-15-3-2-4-18(27)8-15)24-20-25(31-13-30-24)34(14-32-20)26-22(36)21(35)19(38-26)12-37-11-16-7-17-5-6-28-23(17)29-9-16/h2-9,13-14,19,21-22,26,35-36H,10-12H2,1H3,(H,28,29)/t19-,21-,22-,26-/m1/s1
InChIKeyKELRCDLTARYIRP-RKCWLVDCSA-N
MW519.54 g/mol
LogP2.31
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol (PubChem CID 155138470) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
PubChem CID155138470
Molecular FormulaC26H26FN7O4
Molecular Weight519.54 g/mol
Exact Mass519.20
IUPAC Name(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2cnc3[nH]ccc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H26FN7O4/c1-33(10-15-3-2-4-18(27)8-15)24-20-25(31-13-30-24)34(14-32-20)26-22(36)21(35)19(38-26)12-37-11-16-7-17-5-6-28-23(17)29-9-16/h2-9,13-14,19,21-22,26,35-36H,10-12H2,1H3,(H,28,29)/t19-,21-,22-,26-/m1/s1
InChIKeyKELRCDLTARYIRP-RKCWLVDCSA-N
XLogP2.31
TPSA134.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)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

(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 155128321
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
CID 167077803
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 155138688
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 166943761
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(3Z,5E)-5-phenylnona-3,5,8-trienoxy]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 166943681
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
CID 155138678
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate
CID 155138941
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 146472915
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
CID 155138972

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol (CID 155138470) is (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2cnc3[nH]ccc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is KELRCDLTARYIRP-RKCWLVDCSA-N. The full InChI is InChI=1S/C26H26FN7O4/c1-33(10-15-3-2-4-18(27)8-15)24-20-25(31-13-30-24)34(14-32-20)26-22(36)21(35)19(38-26)12-37-11-16-7-17-5-6-28-23(17)29-9-16/h2-9,13-14,19,21-22,26,35-36H,10-12H2,1H3,(H,28,29)/t19-,21-,22-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 519.54 g/mol, XLogP of 2.31, 8 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-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155138470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).