[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate

C22H42N6O6SSi2 — CID 87366839

IUPAC[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(N)(=O)=O)O[C@@H](n2cnc3c(N)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42N6O6SSi2/c1-20(2,3)36(7,8)22(29)16(34-37(9,10)21(4,5)6)14(11-32-35(24,30)31)33-19(22)28-13-27-15-17(23)25-12-26-18(15)28/h12-14,16,19,29H,11H2,1-10H3,(H2,23,25,26)(H2,24,30,31)/t14-,16-,19-,22+/m1/s1
InChIKeySJIBCQTWFKOGCY-YKEWJHLTSA-N
MW574.85 g/mol
LogP2.70
Rot. Bonds7

About [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 87366839) has the molecular formula C22H42N6O6SSi2 and a molecular weight of 574.85 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID87366839
Molecular FormulaC22H42N6O6SSi2
Molecular Weight574.85 g/mol
Exact Mass574.24
IUPAC Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(N)(=O)=O)O[C@@H](n2cnc3c(N)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42N6O6SSi2/c1-20(2,3)36(7,8)22(29)16(34-37(9,10)21(4,5)6)14(11-32-35(24,30)31)33-19(22)28-13-27-15-17(23)25-12-26-18(15)28/h12-14,16,19,29H,11H2,1-10H3,(H2,23,25,26)(H2,24,30,31)/t14-,16-,19-,22+/m1/s1
InChIKeySJIBCQTWFKOGCY-YKEWJHLTSA-N
XLogP2.70
TPSA177.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 163886301
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
CID 177352538
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 172561110
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]methanol
CID 174057752

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate (CID 87366839) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(N)(=O)=O)O[C@@H](n2cnc3c(N)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is SJIBCQTWFKOGCY-YKEWJHLTSA-N. The full InChI is InChI=1S/C22H42N6O6SSi2/c1-20(2,3)36(7,8)22(29)16(34-37(9,10)21(4,5)6)14(11-32-35(24,30)31)33-19(22)28-13-27-15-17(23)25-12-26-18(15)28/h12-14,16,19,29H,11H2,1-10H3,(H2,23,25,26)(H2,24,30,31)/t14-,16-,19-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 574.85 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 87366839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).