(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol

C13H16N4O3 — CID 129302089

IUPAC(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@]1(O)C[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C13H16N4O3/c1-2-13(19)5-8(6-18)20-12(13)17-4-3-9-10(14)15-7-16-11(9)17/h2-4,7-8,12,18-19H,1,5-6H2,(H2,14,15,16)/t8-,12+,13-/m0/s1
InChIKeyISRKXDKMSKRMTR-CKLFPEKLSA-N
MW276.30 g/mol
LogP0.21
Rot. Bonds3

About (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol

(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 129302089) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol
PubChem CID129302089
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@]1(O)C[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C13H16N4O3/c1-2-13(19)5-8(6-18)20-12(13)17-4-3-9-10(14)15-7-16-11(9)17/h2-4,7-8,12,18-19H,1,5-6H2,(H2,14,15,16)/t8-,12+,13-/m0/s1
InChIKeyISRKXDKMSKRMTR-CKLFPEKLSA-N
XLogP0.21
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid;(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 161144380
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-cyclopropyl-5-(2-hydroxyethyl)oxolane-3,4-diol
CID 91602045
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
(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
7-[(1R,2S,4S,5R,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 138688172
7-[(1R,2S,4S,6S)-2-ethenyl-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 164730670

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol (CID 129302089) is (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol is C=C[C@]1(O)C[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ISRKXDKMSKRMTR-CKLFPEKLSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-13(19)5-8(6-18)20-12(13)17-4-3-9-10(14)15-7-16-11(9)17/h2-4,7-8,12,18-19H,1,5-6H2,(H2,14,15,16)/t8-,12+,13-/m0/s1.
What are the key properties of (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 276.30 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethenyl-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 129302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).