(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde

C10H8FN5O4 — CID 10125407

IUPAC(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)C1=O
InChIInChI=1S/C10H8FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h1-3,5,9,18H,(H2,12,14,15)/t3-,5-,9-/m1/s1
InChIKeyTTXJPNLWORLSRS-IDGQQZLNSA-N
MW281.20 g/mol
LogP-1.43
Rot. Bonds2

About (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde

(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde (PubChem CID 10125407) has the molecular formula C10H8FN5O4 and a molecular weight of 281.20 g/mol. Its IUPAC name is (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde
PubChem CID10125407
Molecular FormulaC10H8FN5O4
Molecular Weight281.20 g/mol
Exact Mass281.06
IUPAC Name(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)C1=O
InChIInChI=1S/C10H8FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h1-3,5,9,18H,(H2,12,14,15)/t3-,5-,9-/m1/s1
InChIKeyTTXJPNLWORLSRS-IDGQQZLNSA-N
XLogP-1.43
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
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
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 162113906
lithium;[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173126813
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[(2R,5S)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172904
[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172905
(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 (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde (CID 10125407) is (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)C1=O.
What is the InChIKey of (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde?
The InChIKey is TTXJPNLWORLSRS-IDGQQZLNSA-N. The full InChI is InChI=1S/C10H8FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h1-3,5,9,18H,(H2,12,14,15)/t3-,5-,9-/m1/s1.
What are the key properties of (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde?
(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde has a molecular weight of 281.20 g/mol, XLogP of -1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-4-oxooxolane-2-carbaldehyde is sourced from PubChem (CID 10125407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).