(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol

C13H14N4O4 — CID 129152209

IUPAC(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol
SMILESC#C[C@H](O)[C@@]1(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H14N4O4/c1-2-9(19)13(10(20)8(5-18)21-13)17-4-3-7-11(14)15-6-16-12(7)17/h1,3-4,6,8-10,18-20H,5H2,(H2,14,15,16)/t8-,9+,10-,13-/m1/s1
InChIKeyLXYLWDSOMNOYOG-BSTOTGJRSA-N
MW290.28 g/mol
LogP-1.59
Rot. Bonds3

About (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol

(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol (PubChem CID 129152209) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol
PubChem CID129152209
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol
SMILESC#C[C@H](O)[C@@]1(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H14N4O4/c1-2-9(19)13(10(20)8(5-18)21-13)17-4-3-7-11(14)15-6-16-12(7)17/h1,3-4,6,8-10,18-20H,5H2,(H2,14,15,16)/t8-,9+,10-,13-/m1/s1
InChIKeyLXYLWDSOMNOYOG-BSTOTGJRSA-N
XLogP-1.59
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(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,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
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87534735
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(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)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate
CID 87496517
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol?
The IUPAC name of (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol (CID 129152209) is (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol.
What is the SMILES notation for (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol?
The canonical SMILES for (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol is C#C[C@H](O)[C@@]1(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol?
The InChIKey is LXYLWDSOMNOYOG-BSTOTGJRSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-9(19)13(10(20)8(5-18)21-13)17-4-3-7-11(14)15-6-16-12(7)17/h1,3-4,6,8-10,18-20H,5H2,(H2,14,15,16)/t8-,9+,10-,13-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol?
(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol has a molecular weight of 290.28 g/mol, XLogP of -1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(hydroxymethyl)-2-[(1S)-1-hydroxyprop-2-ynyl]oxetan-3-ol is sourced from PubChem (CID 129152209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).