9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one

C30H37N5O5Si — CID 15403610

IUPAC9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(Cc4ccccc4)c(N)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C30H37N5O5Si/c1-30(2,3)41(4,5)37-17-21-23-24(40-28(39-23)20-14-10-7-11-15-20)27(38-21)35-18-32-22-25(35)33-29(31)34(26(22)36)16-19-12-8-6-9-13-19/h6-15,18,21,23-24,27-28H,16-17H2,1-5H3,(H2,31,33)/t21-,23-,24-,27-,28?/m1/s1
InChIKeyRMHXWPLMLWOSLN-YVNNPSHVSA-N
MW575.74 g/mol
LogP4.63
Rot. Bonds7

About 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one

9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one (PubChem CID 15403610) has the molecular formula C30H37N5O5Si and a molecular weight of 575.74 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
PubChem CID15403610
Molecular FormulaC30H37N5O5Si
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Name9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(Cc4ccccc4)c(N)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C30H37N5O5Si/c1-30(2,3)41(4,5)37-17-21-23-24(40-28(39-23)20-14-10-7-11-15-20)27(38-21)35-18-32-22-25(35)33-29(31)34(26(22)36)16-19-12-8-6-9-13-19/h6-15,18,21,23-24,27-28H,16-17H2,1-5H3,(H2,31,33)/t21-,23-,24-,27-,28?/m1/s1
InChIKeyRMHXWPLMLWOSLN-YVNNPSHVSA-N
XLogP4.63
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one with MolForge

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Related Compounds

2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135491703
1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 68982666
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
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
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-amino-1H-purin-2-one
CID 11729835
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-(3-nitrophenyl)purin-6-one
CID 11204947
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)
CID 158860646
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one
CID 10258413

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one (CID 15403610) is 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(Cc4ccccc4)c(N)nc32)[C@@H]2OC(c3ccccc3)O[C@@H]21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one?
The InChIKey is RMHXWPLMLWOSLN-YVNNPSHVSA-N. The full InChI is InChI=1S/C30H37N5O5Si/c1-30(2,3)41(4,5)37-17-21-23-24(40-28(39-23)20-14-10-7-11-15-20)27(38-21)35-18-32-22-25(35)33-29(31)34(26(22)36)16-19-12-8-6-9-13-19/h6-15,18,21,23-24,27-28H,16-17H2,1-5H3,(H2,31,33)/t21-,23-,24-,27-,28?/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one?
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one has a molecular weight of 575.74 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one is sourced from PubChem (CID 15403610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).