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

C19H18N4O3 — CID 15289169

IUPAC(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(C#Cc1ccccc1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H18N4O3/c20-18-17-13(7-6-12-4-2-1-3-5-12)9-23(19(17)22-11-21-18)16-8-14(25)15(10-24)26-16/h1-5,9,11,14-16,24-25H,8,10H2,(H2,20,21,22)/t14-,15+,16+/m0/s1
InChIKeyFYXIBOFSKRXWBO-ARFHVFGLSA-N
MW350.38 g/mol
LogP1.05
Rot. Bonds2

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

(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 15289169) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID15289169
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(C#Cc1ccccc1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C19H18N4O3/c20-18-17-13(7-6-12-4-2-1-3-5-12)9-23(19(17)22-11-21-18)16-8-14(25)15(10-24)26-16/h1-5,9,11,14-16,24-25H,8,10H2,(H2,20,21,22)/t14-,15+,16+/m0/s1
InChIKeyFYXIBOFSKRXWBO-ARFHVFGLSA-N
XLogP1.05
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
CID 71698748
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 56851079
(2R,3S,5R)-5-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 66553827
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(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
6-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59336656

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 15289169) is (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(C#Cc1ccccc1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is FYXIBOFSKRXWBO-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-18-17-13(7-6-12-4-2-1-3-5-12)9-23(19(17)22-11-21-18)16-8-14(25)15(10-24)26-16/h1-5,9,11,14-16,24-25H,8,10H2,(H2,20,21,22)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 350.38 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 15289169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).