2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

C22H40BrN5O4Si2 — CID 135540571

IUPAC2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40BrN5O4Si2/c1-21(2,3)33(7,8)30-12-14-13(32-34(9,10)22(4,5)6)11-15(31-14)28-17-16(25-19(28)23)18(29)27-20(24)26-17/h13-15H,11-12H2,1-10H3,(H3,24,26,27,29)/t13-,14+,15+/m0/s1
InChIKeyHKBBGSKYLFVAEC-RRFJBIMHSA-N
MW574.67 g/mol
LogP5.16
Rot. Bonds6

About 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135540571) has the molecular formula C22H40BrN5O4Si2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID135540571
Molecular FormulaC22H40BrN5O4Si2
Molecular Weight574.67 g/mol
Exact Mass573.18
IUPAC Name2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40BrN5O4Si2/c1-21(2,3)33(7,8)30-12-14-13(32-34(9,10)22(4,5)6)11-15(31-14)28-17-16(25-19(28)23)18(29)27-20(24)26-17/h13-15H,11-12H2,1-10H3,(H3,24,26,27,29)/t13-,14+,15+/m0/s1
InChIKeyHKBBGSKYLFVAEC-RRFJBIMHSA-N
XLogP5.16
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 135897802
4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 101170673
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
CID 135992707
2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135488127
2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
CID 137316308
CID 101264549
CID 101264549
2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-dihexylsilyl]oxymethyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 136784465
2-amino-9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydrazinyloxolan-2-yl]-1H-purin-6-one
CID 137059272
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-deuteriopyrimidine-2,4-dione
CID 14311092

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 135540571) is 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is HKBBGSKYLFVAEC-RRFJBIMHSA-N. The full InChI is InChI=1S/C22H40BrN5O4Si2/c1-21(2,3)33(7,8)30-12-14-13(32-34(9,10)22(4,5)6)11-15(31-14)28-17-16(25-19(28)23)18(29)27-20(24)26-17/h13-15H,11-12H2,1-10H3,(H3,24,26,27,29)/t13-,14+,15+/m0/s1.
What are the key properties of 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 574.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).