(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C24H24FN5O3 — CID 139571765

IUPAC(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@](F)(n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H]1O
InChIInChI=1S/C24H24FN5O3/c25-24(14-33-18(13-31)21(24)32)30-15-27-20-22(26-12-17-9-5-2-6-10-17)28-19(29-23(20)30)11-16-7-3-1-4-8-16/h1-10,15,18,21,31-32H,11-14H2,(H,26,28,29)/t18-,21-,24-/m1/s1
InChIKeyQEAJFCZRFVWUHC-MEKIYTOJSA-N
MW449.49 g/mol
LogP2.40
Rot. Bonds7

About (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 139571765) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID139571765
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@](F)(n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H]1O
InChIInChI=1S/C24H24FN5O3/c25-24(14-33-18(13-31)21(24)32)30-15-27-20-22(26-12-17-9-5-2-6-10-17)28-19(29-23(20)30)11-16-7-3-1-4-8-16/h1-10,15,18,21,31-32H,11-14H2,(H,26,28,29)/t18-,21-,24-/m1/s1
InChIKeyQEAJFCZRFVWUHC-MEKIYTOJSA-N
XLogP2.40
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[(2R,3S,5R)-5-[2-amino-6-(benzylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703950
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
CID 139571729
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
[[(2R,3R,4S)-4-[6-(cyclopentylamino)-2-(piperidin-1-ylmethyl)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571701
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 139571765) is (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OC[C@@](F)(n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is QEAJFCZRFVWUHC-MEKIYTOJSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-24(14-33-18(13-31)21(24)32)30-15-27-20-22(26-12-17-9-5-2-6-10-17)28-19(29-23(20)30)11-16-7-3-1-4-8-16/h1-10,15,18,21,31-32H,11-14H2,(H,26,28,29)/t18-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 449.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 139571765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).