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

C13H18N4O6 — CID 71171797

IUPAC(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O6/c14-11-5-1-2-17(12(5)16-4-15-11)13-10(22)9(21)8(20)7(19)6(3-18)23-13/h1-2,4,6-10,13,18-22H,3H2,(H2,14,15,16)/t6-,7-,8-,9-,10-,13-/m1/s1
InChIKeyFIQYYZFRPHHRSA-QNHRGLQOSA-N
MW326.31 g/mol
LogP-2.65
Rot. Bonds2

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

(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol (PubChem CID 71171797) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
PubChem CID71171797
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O6/c14-11-5-1-2-17(12(5)16-4-15-11)13-10(22)9(21)8(20)7(19)6(3-18)23-13/h1-2,4,6-10,13,18-22H,3H2,(H2,14,15,16)/t6-,7-,8-,9-,10-,13-/m1/s1
InChIKeyFIQYYZFRPHHRSA-QNHRGLQOSA-N
XLogP-2.65
TPSA167.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(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
(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,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2R,3R,4S,5R)-2-(4-cyclopentylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156832552
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
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The IUPAC name of (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) is (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol.
What is the SMILES notation for (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The canonical SMILES for (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol is Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
The InChIKey is FIQYYZFRPHHRSA-QNHRGLQOSA-N. The full InChI is InChI=1S/C13H18N4O6/c14-11-5-1-2-17(12(5)16-4-15-11)13-10(22)9(21)8(20)7(19)6(3-18)23-13/h1-2,4,6-10,13,18-22H,3H2,(H2,14,15,16)/t6-,7-,8-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol?
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol has a molecular weight of 326.31 g/mol, XLogP of -2.65, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol is sourced from PubChem (CID 71171797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).