(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H18N4O4 — CID 141056181

IUPAC(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[2H]CC[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H18N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9-,12?,13-/m1/s1/i1D
InChIKeyYWFGEJISZHKTNB-WIYMGPKUSA-N
MW295.32 g/mol
LogP-0.59
Rot. Bonds4

About (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 141056181) has the molecular formula C13H18N4O4 and a molecular weight of 295.32 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID141056181
Molecular FormulaC13H18N4O4
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[2H]CC[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H18N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9-,12?,13-/m1/s1/i1D
InChIKeyYWFGEJISZHKTNB-WIYMGPKUSA-N
XLogP-0.59
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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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
(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,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-cyclopropyl-5-(2-hydroxyethyl)oxolane-3,4-diol
CID 91602045
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-(hydroxymethyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 11515042
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 58196160
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 141056181) is (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol is [2H]CC[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YWFGEJISZHKTNB-WIYMGPKUSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3,(H2,14,15,16)/t8-,9-,12?,13-/m1/s1/i1D.
What are the key properties of (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 295.32 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 141056181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).