(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol

C13H17FN4O5 — CID 58940152

IUPAC(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C13H17FN4O5/c14-7-9(21)10(22)8(20)6(3-19)23-13(7)18-2-1-5-11(15)16-4-17-12(5)18/h1-2,4,6-10,13,19-22H,3H2,(H2,15,16,17)/t6-,7+,8-,9+,10+,13-/m1/s1
InChIKeyDAENJYXRRKWNSX-ZCHCHUOGSA-N
MW328.30 g/mol
LogP-1.68
Rot. Bonds2

About (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol

(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 58940152) has the molecular formula C13H17FN4O5 and a molecular weight of 328.30 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID58940152
Molecular FormulaC13H17FN4O5
Molecular Weight328.30 g/mol
Exact Mass328.12
IUPAC Name(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C13H17FN4O5/c14-7-9(21)10(22)8(20)6(3-19)23-13(7)18-2-1-5-11(15)16-4-17-12(5)18/h1-2,4,6-10,13,19-22H,3H2,(H2,15,16,17)/t6-,7+,8-,9+,10+,13-/m1/s1
InChIKeyDAENJYXRRKWNSX-ZCHCHUOGSA-N
XLogP-1.68
TPSA146.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
CID 156787179
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 58940152) is (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol is Nc1ncnc2c1ccn2[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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is DAENJYXRRKWNSX-ZCHCHUOGSA-N. The full InChI is InChI=1S/C13H17FN4O5/c14-7-9(21)10(22)8(20)6(3-19)23-13(7)18-2-1-5-11(15)16-4-17-12(5)18/h1-2,4,6-10,13,19-22H,3H2,(H2,15,16,17)/t6-,7+,8-,9+,10+,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol?
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 328.30 g/mol, XLogP of -1.68, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 58940152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).