(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol

C18H27N5O4Si — CID 70147031

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol
SMILESCC[Si](C#C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)(CC)CC
InChIInChI=1S/C18H27N5O4Si/c1-4-28(5-2,6-3)8-7-18(15(26)14(25)12(9-24)27-18)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,24-26H,4-6,9H2,1-3H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyYRKZFNBVDJMZRB-SCFUHWHPSA-N
MW405.53 g/mol
LogP0.23
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol (PubChem CID 70147031) has the molecular formula C18H27N5O4Si and a molecular weight of 405.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol
PubChem CID70147031
Molecular FormulaC18H27N5O4Si
Molecular Weight405.53 g/mol
Exact Mass405.18
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol
SMILESCC[Si](C#C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)(CC)CC
InChIInChI=1S/C18H27N5O4Si/c1-4-28(5-2,6-3)8-7-18(15(26)14(25)12(9-24)27-18)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,24-26H,4-6,9H2,1-3H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyYRKZFNBVDJMZRB-SCFUHWHPSA-N
XLogP0.23
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68586747
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol (CID 70147031) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol is CC[Si](C#C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O)(CC)CC.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol?
The InChIKey is YRKZFNBVDJMZRB-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H27N5O4Si/c1-4-28(5-2,6-3)8-7-18(15(26)14(25)12(9-24)27-18)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,24-26H,4-6,9H2,1-3H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol has a molecular weight of 405.53 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol is sourced from PubChem (CID 70147031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).