(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol

C12H16FN5O5 — CID 58940294

IUPAC(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H16FN5O5/c13-5-8(21)9(22)7(20)4(1-19)23-12(5)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,12,19-22H,1H2,(H2,14,15,16)/t4-,5+,7-,8+,9+,12-/m1/s1
InChIKeyXBRHMAFTEWTUNF-QJDNARSMSA-N
MW329.29 g/mol
LogP-2.28
Rot. Bonds2

About (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol

(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 58940294) has the molecular formula C12H16FN5O5 and a molecular weight of 329.29 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID58940294
Molecular FormulaC12H16FN5O5
Molecular Weight329.29 g/mol
Exact Mass329.11
IUPAC Name(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H16FN5O5/c13-5-8(21)9(22)7(20)4(1-19)23-12(5)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,12,19-22H,1H2,(H2,14,15,16)/t4-,5+,7-,8+,9+,12-/m1/s1
InChIKeyXBRHMAFTEWTUNF-QJDNARSMSA-N
XLogP-2.28
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 58940294) is (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is XBRHMAFTEWTUNF-QJDNARSMSA-N. The full InChI is InChI=1S/C12H16FN5O5/c13-5-8(21)9(22)7(20)4(1-19)23-12(5)18-3-17-6-10(14)15-2-16-11(6)18/h2-5,7-9,12,19-22H,1H2,(H2,14,15,16)/t4-,5+,7-,8+,9+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 329.29 g/mol, XLogP of -2.28, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 58940294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).