(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H14FN5O3 — CID 176613109

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H14FN5O3/c1-2-12(13)8(20)6(3-19)21-11(12)18-5-17-7-9(14)15-4-16-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyYUQSDSYAHGTFLR-YUTYNTIBSA-N
MW295.27 g/mol
LogP-0.45
Rot. Bonds3

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 176613109) has the molecular formula C12H14FN5O3 and a molecular weight of 295.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID176613109
Molecular FormulaC12H14FN5O3
Molecular Weight295.27 g/mol
Exact Mass295.11
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H14FN5O3/c1-2-12(13)8(20)6(3-19)21-11(12)18-5-17-7-9(14)15-4-16-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyYUQSDSYAHGTFLR-YUTYNTIBSA-N
XLogP-0.45
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
CID 66556043
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 66556212
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
CID 71354368
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2R,5R)-5-(6-aminopurin-9-yl)-4-ethenoxy-2-(hydroxymethyl)oxolan-3-ol
CID 69487716
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 91299251
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 176613109) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is C=C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is YUQSDSYAHGTFLR-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H14FN5O3/c1-2-12(13)8(20)6(3-19)21-11(12)18-5-17-7-9(14)15-4-16-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 295.27 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 176613109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).