(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol

C16H17N5O3 — CID 138565768

IUPAC(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccccn1)cn2C1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C16H17N5O3/c17-14-13-10(11-3-1-2-4-18-11)6-21(15(13)20-8-19-14)16-12(23)5-9(7-22)24-16/h1-4,6,8-9,12,16,22-23H,5,7H2,(H2,17,19,20)/t9-,12+,16?/m0/s1
InChIKeyDKMPSVKVKPLLBX-JUZFHYTRSA-N
MW327.34 g/mol
LogP0.72
Rot. Bonds3

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

(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 138565768) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
PubChem CID138565768
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(-c1ccccn1)cn2C1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C16H17N5O3/c17-14-13-10(11-3-1-2-4-18-11)6-21(15(13)20-8-19-14)16-12(23)5-9(7-22)24-16/h1-4,6,8-9,12,16,22-23H,5,7H2,(H2,17,19,20)/t9-,12+,16?/m0/s1
InChIKeyDKMPSVKVKPLLBX-JUZFHYTRSA-N
XLogP0.72
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2R,3R,5S)-2-[4-amino-5-(4-ethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 138579691
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
CID 89009736
(2R,3S,5R)-5-[4-amino-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 25034080
(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
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
(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,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
(2R,3R,5S)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 161069180
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (CID 138565768) is (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(-c1ccccn1)cn2C1O[C@H](CO)C[C@H]1O.
What is the InChIKey of (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DKMPSVKVKPLLBX-JUZFHYTRSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-14-13-10(11-3-1-2-4-18-11)6-21(15(13)20-8-19-14)16-12(23)5-9(7-22)24-16/h1-4,6,8-9,12,16,22-23H,5,7H2,(H2,17,19,20)/t9-,12+,16?/m0/s1.
What are the key properties of (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 327.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 138565768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).