(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

C17H23BrN4O3Si — CID 11952752

IUPAC(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
SMILESC[C@@]1(Br)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#C[Si](C)(C)C)c2c(N)ncnc21
InChIInChI=1S/C17H23BrN4O3Si/c1-17(18)13(24)11(8-23)25-16(17)22-7-10(5-6-26(2,3)4)12-14(19)20-9-21-15(12)22/h7,9,11,13,16,23-24H,8H2,1-4H3,(H2,19,20,21)/t11-,13-,16-,17-/m1/s1
InChIKeySTJJMIQSRMSYLU-MCPWVCTESA-N
MW439.39 g/mol
LogP1.65
Rot. Bonds2

About (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

(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 (PubChem CID 11952752) has the molecular formula C17H23BrN4O3Si and a molecular weight of 439.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11952752
Molecular FormulaC17H23BrN4O3Si
Molecular Weight439.39 g/mol
Exact Mass438.07
IUPAC Name(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
SMILESC[C@@]1(Br)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#C[Si](C)(C)C)c2c(N)ncnc21
InChIInChI=1S/C17H23BrN4O3Si/c1-17(18)13(24)11(8-23)25-16(17)22-7-10(5-6-26(2,3)4)12-14(19)20-9-21-15(12)22/h7,9,11,13,16,23-24H,8H2,1-4H3,(H2,19,20,21)/t11-,13-,16-,17-/m1/s1
InChIKeySTJJMIQSRMSYLU-MCPWVCTESA-N
XLogP1.65
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348
(2R,3R,4R,5R)-2-[4-(hydroxyamino)-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11646837
3-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylprop-2-ynamide
CID 11268853
(3S,4R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162168079
(3R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58759382
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 58732340
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(Br)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#C[Si](C)(C)C)c2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is STJJMIQSRMSYLU-MCPWVCTESA-N. The full InChI is InChI=1S/C17H23BrN4O3Si/c1-17(18)13(24)11(8-23)25-16(17)22-7-10(5-6-26(2,3)4)12-14(19)20-9-21-15(12)22/h7,9,11,13,16,23-24H,8H2,1-4H3,(H2,19,20,21)/t11-,13-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.39 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11952752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).