9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine

C27H31N5O7SSi — CID 10722244

IUPAC9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OS(=O)(=O)O[C@H]21
InChIInChI=1S/C27H31N5O7SSi/c1-27(2,3)41(17-11-7-5-8-12-17,18-13-9-6-10-14-18)36-15-19-21-22(39-40(33,34)38-21)25(37-19)32-16-29-20-23(32)30-26(28)31-24(20)35-4/h5-14,16,19,21-22,25H,15H2,1-4H3,(H2,28,30,31)/t19-,21-,22-,25-/m1/s1
InChIKeyYQZKRRRIPSYUCV-PTGPVQHPSA-N
MW597.73 g/mol
LogP1.92
Rot. Bonds7

About 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine

9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine (PubChem CID 10722244) has the molecular formula C27H31N5O7SSi and a molecular weight of 597.73 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine
PubChem CID10722244
Molecular FormulaC27H31N5O7SSi
Molecular Weight597.73 g/mol
Exact Mass597.17
IUPAC Name9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OS(=O)(=O)O[C@H]21
InChIInChI=1S/C27H31N5O7SSi/c1-27(2,3)41(17-11-7-5-8-12-17,18-13-9-6-10-14-18)36-15-19-21-22(39-40(33,34)38-21)25(37-19)32-16-29-20-23(32)30-26(28)31-24(20)35-4/h5-14,16,19,21-22,25H,15H2,1-4H3,(H2,28,30,31)/t19-,21-,22-,25-/m1/s1
InChIKeyYQZKRRRIPSYUCV-PTGPVQHPSA-N
XLogP1.92
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine with MolForge

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]peroxy]-5-[[tert-butyl(dimethyl)silyl]peroxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
CID 102050539
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550453
9-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 10839282
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-methoxy-2-(3-phenylphenyl)purin-9-yl]oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 139257485
[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
CID 135424068
[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714506
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
CID 51056054
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
CID 139791374

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine (CID 10722244) is 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OS(=O)(=O)O[C@H]21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine?
The InChIKey is YQZKRRRIPSYUCV-PTGPVQHPSA-N. The full InChI is InChI=1S/C27H31N5O7SSi/c1-27(2,3)41(17-11-7-5-8-12-17,18-13-9-6-10-14-18)36-15-19-21-22(39-40(33,34)38-21)25(37-19)32-16-29-20-23(32)30-26(28)31-24(20)35-4/h5-14,16,19,21-22,25H,15H2,1-4H3,(H2,28,30,31)/t19-,21-,22-,25-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine?
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine has a molecular weight of 597.73 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 10722244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).