9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one

C24H33N5O5Si — CID 135531302

IUPAC9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C24H33N5O5Si/c1-24(2,3)35(4,5)34-18-15(29-13-26-17-20(29)27-23(25)28-21(17)30)11-31-16-12-32-22(33-19(16)18)14-9-7-6-8-10-14/h6-10,13,15-16,18-19,22H,11-12H2,1-5H3,(H3,25,27,28,30)/t15-,16-,18-,19-,22-/m1/s1
InChIKeyWSDXDUKYZHVEFL-FBLYDNEXSA-N
MW499.64 g/mol
LogP3.15
Rot. Bonds4

About 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one

9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one (PubChem CID 135531302) has the molecular formula C24H33N5O5Si and a molecular weight of 499.64 g/mol. Its IUPAC name is 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one
PubChem CID135531302
Molecular FormulaC24H33N5O5Si
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C24H33N5O5Si/c1-24(2,3)35(4,5)34-18-15(29-13-26-17-20(29)27-23(25)28-21(17)30)11-31-16-12-32-22(33-19(16)18)14-9-7-6-8-10-14/h6-10,13,15-16,18-19,22H,11-12H2,1-5H3,(H3,25,27,28,30)/t15-,16-,18-,19-,22-/m1/s1
InChIKeyWSDXDUKYZHVEFL-FBLYDNEXSA-N
XLogP3.15
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
9-[(4aS,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-amino-1H-purin-6-one
CID 137203032
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
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
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-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895697
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136716474
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
[(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
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140829526

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one (CID 135531302) is 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one?
The InChIKey is WSDXDUKYZHVEFL-FBLYDNEXSA-N. The full InChI is InChI=1S/C24H33N5O5Si/c1-24(2,3)35(4,5)34-18-15(29-13-26-17-20(29)27-23(25)28-21(17)30)11-31-16-12-32-22(33-19(16)18)14-9-7-6-8-10-14/h6-10,13,15-16,18-19,22H,11-12H2,1-5H3,(H3,25,27,28,30)/t15-,16-,18-,19-,22-/m1/s1.
What are the key properties of 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one?
9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one has a molecular weight of 499.64 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 135531302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).