2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde

C12H14FN5O5 — CID 152660755

IUPAC2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2CC=O
InChIInChI=1S/C12H14FN5O5/c13-7-6(4-20)23-10(8(7)21)18-9-5(3-15-11(14)16-9)17(1-2-19)12(18)22/h2-3,6-8,10,20-21H,1,4H2,(H2,14,15,16)/t6-,7-,8-,10-/m1/s1
InChIKeyZJMQPFZJBHIJBJ-FDDDBJFASA-N
MW327.27 g/mol
LogP-2.04
Rot. Bonds4

About 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde

2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde (PubChem CID 152660755) has the molecular formula C12H14FN5O5 and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
PubChem CID152660755
Molecular FormulaC12H14FN5O5
Molecular Weight327.27 g/mol
Exact Mass327.10
IUPAC Name2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2CC=O
InChIInChI=1S/C12H14FN5O5/c13-7-6(4-20)23-10(8(7)21)18-9-5(3-15-11(14)16-9)17(1-2-19)12(18)22/h2-3,6-8,10,20-21H,1,4H2,(H2,14,15,16)/t6-,7-,8-,10-/m1/s1
InChIKeyZJMQPFZJBHIJBJ-FDDDBJFASA-N
XLogP-2.04
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-2.04
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

2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(thiophen-2-ylmethyl)purin-8-one
CID 151381849
methyl 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetate
CID 151949815
4-[[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzonitrile
CID 150283072
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enylpurin-8-one
CID 153283050
[(2R,3S,4R,5R)-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 175100174
4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
CID 151127911
2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
CID 150393970
1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione
CID 153283002
5-amino-3-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273177
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylic acid
CID 175101203

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde?
The IUPAC name of 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde (CID 152660755) is 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde.
What is the SMILES notation for 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde?
The canonical SMILES for 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O)c(=O)n2CC=O.
What is the InChIKey of 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde?
The InChIKey is ZJMQPFZJBHIJBJ-FDDDBJFASA-N. The full InChI is InChI=1S/C12H14FN5O5/c13-7-6(4-20)23-10(8(7)21)18-9-5(3-15-11(14)16-9)17(1-2-19)12(18)22/h2-3,6-8,10,20-21H,1,4H2,(H2,14,15,16)/t6-,7-,8-,10-/m1/s1.
What are the key properties of 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde?
2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde has a molecular weight of 327.27 g/mol, XLogP of -2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]acetaldehyde is sourced from PubChem (CID 152660755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).