trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol

C12H14FN5O2 — CID 121320951

IUPACtrans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
SMILESC=C1C(n2cnc3c(N)ncnc32)[C@H](F)C(O)[C@H]1CO
InChIInChI=1S/C12H14FN5O2/c1-5-6(2-19)10(20)7(13)9(5)18-4-17-8-11(14)15-3-16-12(8)18/h3-4,6-7,9-10,19-20H,1-2H2,(H2,14,15,16)/t6-,7-,9?,10?/m0/s1
InChIKeyQSIOZNXDXNWPNX-PYMHSVQESA-N
MW279.28 g/mol
LogP-0.17
Rot. Bonds2

About trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol

trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol (PubChem CID 121320951) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
PubChem CID121320951
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Nametrans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
SMILESC=C1C(n2cnc3c(N)ncnc32)[C@H](F)C(O)[C@H]1CO
InChIInChI=1S/C12H14FN5O2/c1-5-6(2-19)10(20)7(13)9(5)18-4-17-8-11(14)15-3-16-12(8)18/h3-4,6-7,9-10,19-20H,1-2H2,(H2,14,15,16)/t6-,7-,9?,10?/m0/s1
InChIKeyQSIOZNXDXNWPNX-PYMHSVQESA-N
XLogP-0.17
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
CID 147729560
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
CID 23358719
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxan-3-ol
CID 11460257
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
[3-(6-aminopurin-9-yl)-2-methylidenecyclobutyl]methanol
CID 20846249
methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 71533662

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol?
The IUPAC name of trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol (CID 121320951) is trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol.
What is the SMILES notation for trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol?
The canonical SMILES for trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol is C=C1C(n2cnc3c(N)ncnc32)[C@H](F)C(O)[C@H]1CO.
What is the InChIKey of trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol?
The InChIKey is QSIOZNXDXNWPNX-PYMHSVQESA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-5-6(2-19)10(20)7(13)9(5)18-4-17-8-11(14)15-3-16-12(8)18/h3-4,6-7,9-10,19-20H,1-2H2,(H2,14,15,16)/t6-,7-,9?,10?/m0/s1.
What are the key properties of trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol?
trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol has a molecular weight of 279.28 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol is sourced from PubChem (CID 121320951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).