(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

C13H16N4O4 — CID 131965797

IUPAC(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](O)[C@@](C=O)(CO)O2)c2ncnc(N)c12
InChIInChI=1S/C13H16N4O4/c1-7-3-17(12-10(7)11(14)15-6-16-12)9-2-8(20)13(4-18,5-19)21-9/h3-4,6,8-9,19-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyBQLLGCFJJRLIQU-IGJMFERPSA-N
MW292.30 g/mol
LogP-0.47
Rot. Bonds3

About (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 131965797) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
PubChem CID131965797
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCc1cn([C@H]2C[C@H](O)[C@@](C=O)(CO)O2)c2ncnc(N)c12
InChIInChI=1S/C13H16N4O4/c1-7-3-17(12-10(7)11(14)15-6-16-12)9-2-8(20)13(4-18,5-19)21-9/h3-4,6,8-9,19-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyBQLLGCFJJRLIQU-IGJMFERPSA-N
XLogP-0.47
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde 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

(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 144664797
(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 157139793
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123855611
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxolane-2-carbaldehyde
CID 131743808
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-(4-chlorophenyl)methanol
CID 155706421
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (CID 131965797) is (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is Cc1cn([C@H]2C[C@H](O)[C@@](C=O)(CO)O2)c2ncnc(N)c12.
What is the InChIKey of (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The InChIKey is BQLLGCFJJRLIQU-IGJMFERPSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-7-3-17(12-10(7)11(14)15-6-16-12)9-2-8(20)13(4-18,5-19)21-9/h3-4,6,8-9,19-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 292.30 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 131965797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).