3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde

C21H23FN6O4 — CID 87830197

IUPAC3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cccc(F)c1N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C21H23FN6O4/c22-15-3-1-2-12(8-29)18(15)27-5-4-13(7-27)26-19-17-20(24-10-23-19)28(11-25-17)21-16(31)6-14(9-30)32-21/h1-3,8,10-11,13-14,16,21,30-31H,4-7,9H2,(H,23,24,26)/t13?,14-,16+,21+/m0/s1
InChIKeyPUERBENYMCBDDL-MZJUXLLISA-N
MW442.45 g/mol
LogP1.11
Rot. Bonds6

About 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde

3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde (PubChem CID 87830197) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde
PubChem CID87830197
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde
SMILESO=Cc1cccc(F)c1N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C21H23FN6O4/c22-15-3-1-2-12(8-29)18(15)27-5-4-13(7-27)26-19-17-20(24-10-23-19)28(11-25-17)21-16(31)6-14(9-30)32-21/h1-3,8,10-11,13-14,16,21,30-31H,4-7,9H2,(H,23,24,26)/t13?,14-,16+,21+/m0/s1
InChIKeyPUERBENYMCBDDL-MZJUXLLISA-N
XLogP1.11
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 69425888
4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde
CID 87829845
(4-fluorophenyl)-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 21074571
1-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 21074565
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 21074573
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde (CID 87830197) is 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde is O=Cc1cccc(F)c1N1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1.
What is the InChIKey of 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde?
The InChIKey is PUERBENYMCBDDL-MZJUXLLISA-N. The full InChI is InChI=1S/C21H23FN6O4/c22-15-3-1-2-12(8-29)18(15)27-5-4-13(7-27)26-19-17-20(24-10-23-19)28(11-25-17)21-16(31)6-14(9-30)32-21/h1-3,8,10-11,13-14,16,21,30-31H,4-7,9H2,(H,23,24,26)/t13?,14-,16+,21+/m0/s1.
What are the key properties of 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde?
3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde has a molecular weight of 442.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 87830197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).