(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde

C11H12N4O3 — CID 131965804

IUPAC(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](C=O)O1
InChIInChI=1S/C11H12N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,4-5,7-9,17H,3H2,(H2,12,13,14)/t7-,8+,9+/m0/s1
InChIKeyTZDJSTFNWRGXMY-DJLDLDEBSA-N
MW248.24 g/mol
LogP-0.14
Rot. Bonds2

About (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde

(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde (PubChem CID 131965804) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
PubChem CID131965804
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](C=O)O1
InChIInChI=1S/C11H12N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,4-5,7-9,17H,3H2,(H2,12,13,14)/t7-,8+,9+/m0/s1
InChIKeyTZDJSTFNWRGXMY-DJLDLDEBSA-N
XLogP-0.14
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
CID 118409897
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 175806590
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]oxolan-3-ol
CID 166720086
5-(6-aminopurin-9-yl)-2-[(E)-hydroxyiminomethyl]oxolan-3-ol
CID 20844825
(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,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
CID 58932302
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde (CID 131965804) is (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde is Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](C=O)O1.
What is the InChIKey of (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde?
The InChIKey is TZDJSTFNWRGXMY-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,4-5,7-9,17H,3H2,(H2,12,13,14)/t7-,8+,9+/m0/s1.
What are the key properties of (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde?
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde has a molecular weight of 248.24 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde is sourced from PubChem (CID 131965804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).