9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine

C32H59N7O4Si3 — CID 71169089

IUPAC9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine
SMILESCn1cc(-c2nc(N)c3ncn(C4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)cn1
InChIInChI=1S/C32H59N7O4Si3/c1-30(2,3)46(13,14)42-19-24-22(15-31(4,5)44(9,10)40)23(16-32(6,7)45(11,12)41)29(43-24)39-20-34-25-26(33)36-27(37-28(25)39)21-17-35-38(8)18-21/h17-18,20,22-24,29,40-41H,15-16,19H2,1-14H3,(H2,33,36,37)/t22-,23+,24+,29?/m0/s1
InChIKeyFRYNDRZFPGOMLT-KZEVNWEGSA-N
MW690.13 g/mol
LogP6.70
Rot. Bonds11

About 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine

9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine (PubChem CID 71169089) has the molecular formula C32H59N7O4Si3 and a molecular weight of 690.13 g/mol. Its IUPAC name is 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound Name9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine
PubChem CID71169089
Molecular FormulaC32H59N7O4Si3
Molecular Weight690.13 g/mol
Exact Mass689.39
IUPAC Name9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine
SMILESCn1cc(-c2nc(N)c3ncn(C4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)cn1
InChIInChI=1S/C32H59N7O4Si3/c1-30(2,3)46(13,14)42-19-24-22(15-31(4,5)44(9,10)40)23(16-32(6,7)45(11,12)41)29(43-24)39-20-34-25-26(33)36-27(37-28(25)39)21-17-35-38(8)18-21/h17-18,20,22-24,29,40-41H,15-16,19H2,1-14H3,(H2,33,36,37)/t22-,23+,24+,29?/m0/s1
InChIKeyFRYNDRZFPGOMLT-KZEVNWEGSA-N
XLogP6.70
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.13
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine with MolForge

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Related Compounds

ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 71172174
(E)-3-[1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazol-4-yl]-1-ethoxyprop-2-en-1-ol
CID 70998926
1-[9-[(2R,3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]triazole-4-carbaldehyde
CID 89266121
(3R,4S)-2-[6-amino-2-(1-propan-2-ylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000011
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000005
(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,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
1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
CID 58308013
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
CID 71014039
(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione
CID 101216859

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine?
The IUPAC name of 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine (CID 71169089) is 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine is Cn1cc(-c2nc(N)c3ncn(C4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)cn1.
What is the InChIKey of 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine?
The InChIKey is FRYNDRZFPGOMLT-KZEVNWEGSA-N. The full InChI is InChI=1S/C32H59N7O4Si3/c1-30(2,3)46(13,14)42-19-24-22(15-31(4,5)44(9,10)40)23(16-32(6,7)45(11,12)41)29(43-24)39-20-34-25-26(33)36-27(37-28(25)39)21-17-35-38(8)18-21/h17-18,20,22-24,29,40-41H,15-16,19H2,1-14H3,(H2,33,36,37)/t22-,23+,24+,29?/m0/s1.
What are the key properties of 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine?
9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine has a molecular weight of 690.13 g/mol, XLogP of 6.70, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-2-(1-methylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 71169089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).