(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H17N3O4 — CID 155513239

IUPAC(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12
InChIInChI=1S/C13H17N3O4/c1-6-4-16(12-9(6)7(14)2-3-15-12)13-11(19)10(18)8(5-17)20-13/h2-4,8,10-11,13,17-19H,5H2,1H3,(H2,14,15)/t8-,10-,11-,13-/m1/s1
InChIKeyRPDBYXPKZLGHPW-UORFTKCHSA-N
MW279.30 g/mol
LogP-0.46
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155513239) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155513239
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12
InChIInChI=1S/C13H17N3O4/c1-6-4-16(12-9(6)7(14)2-3-15-12)13-11(19)10(18)8(5-17)20-13/h2-4,8,10-11,13,17-19H,5H2,1H3,(H2,14,15)/t8-,10-,11-,13-/m1/s1
InChIKeyRPDBYXPKZLGHPW-UORFTKCHSA-N
XLogP-0.46
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-naphthyridin-4-one
CID 23541591
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2S,3S,4S,5R)-2-(2-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 45093396
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3R,4S,5R)-2-[4-amino-5-(4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155529143
(2R,3R,4S,5R)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155561498
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675
(2R,3R,4S,5R)-2-(4-amino-5-isoquinolin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155538618
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methyl-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 163322391

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 155513239) is (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(N)c12.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RPDBYXPKZLGHPW-UORFTKCHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-6-4-16(12-9(6)7(14)2-3-15-12)13-11(19)10(18)8(5-17)20-13/h2-4,8,10-11,13,17-19H,5H2,1H3,(H2,14,15)/t8-,10-,11-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 279.30 g/mol, XLogP of -0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155513239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).