(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol

C17H29FN6O3Si — CID 71014039

IUPAC(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C17H29FN6O3Si/c1-16(2,3)28(5,6)26-7-9-11(25)17(4,18)14(27-9)24-8-21-10-12(19)22-15(20)23-13(10)24/h8-9,11,14,25H,7H2,1-6H3,(H4,19,20,22,23)/t9-,11-,14-,17-/m1/s1
InChIKeyHGTRAKOMMROARR-XDSJBIEASA-N
MW412.54 g/mol
LogP2.00
Rot. Bonds4

About (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol

(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol (PubChem CID 71014039) has the molecular formula C17H29FN6O3Si and a molecular weight of 412.54 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
PubChem CID71014039
Molecular FormulaC17H29FN6O3Si
Molecular Weight412.54 g/mol
Exact Mass412.21
IUPAC Name(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C17H29FN6O3Si/c1-16(2,3)28(5,6)26-7-9-11(25)17(4,18)14(27-9)24-8-21-10-12(19)22-15(20)23-13(10)24/h8-9,11,14,25H,7H2,1-6H3,(H4,19,20,22,23)/t9-,11-,14-,17-/m1/s1
InChIKeyHGTRAKOMMROARR-XDSJBIEASA-N
XLogP2.00
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol (CID 71014039) is (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol?
The InChIKey is HGTRAKOMMROARR-XDSJBIEASA-N. The full InChI is InChI=1S/C17H29FN6O3Si/c1-16(2,3)28(5,6)26-7-9-11(25)17(4,18)14(27-9)24-8-21-10-12(19)22-15(20)23-13(10)24/h8-9,11,14,25H,7H2,1-6H3,(H4,19,20,22,23)/t9-,11-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol has a molecular weight of 412.54 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol is sourced from PubChem (CID 71014039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).