(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H22N4O4Si — CID 123180664

IUPAC(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[Si](C)(C)C#Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H22N4O4Si/c1-25(2,3)5-4-9-6-20(15-11(9)14(17)18-8-19-15)16-13(23)12(22)10(7-21)24-16/h6,8,10,12-13,16,21-23H,7H2,1-3H3,(H2,17,18,19)/t10-,12?,13+,16-/m1/s1
InChIKeyGOLYHIJCYFGVNO-ZIWBQIBKSA-N
MW362.46 g/mol
LogP-0.15
Rot. Bonds2

About (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 123180664) has the molecular formula C16H22N4O4Si and a molecular weight of 362.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID123180664
Molecular FormulaC16H22N4O4Si
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[Si](C)(C)C#Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H22N4O4Si/c1-25(2,3)5-4-9-6-20(15-11(9)14(17)18-8-19-15)16-13(23)12(22)10(7-21)24-16/h6,8,10,12-13,16,21-23H,7H2,1-3H3,(H2,17,18,19)/t10-,12?,13+,16-/m1/s1
InChIKeyGOLYHIJCYFGVNO-ZIWBQIBKSA-N
XLogP-0.15
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-bromo-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952752
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
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
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11537020
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
(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
4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 46875904
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 11724306
(2R,4R,5R)-2-(4-amino-5-hexa-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-ol
CID 59267107
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 123180664) is (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C[Si](C)(C)C#Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GOLYHIJCYFGVNO-ZIWBQIBKSA-N. The full InChI is InChI=1S/C16H22N4O4Si/c1-25(2,3)5-4-9-6-20(15-11(9)14(17)18-8-19-15)16-13(23)12(22)10(7-21)24-16/h6,8,10,12-13,16,21-23H,7H2,1-3H3,(H2,17,18,19)/t10-,12?,13+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 362.46 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 123180664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).