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

C29H57N5O8Si3 — CID 102050539

IUPAC9-[(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
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COO[Si](C)(C)C(C)(C)C)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57N5O8Si3/c1-27(2,3)43(11,12)40-36-17-19-21(38-41-44(13,14)28(4,5)6)22(39-42-45(15,16)29(7,8)9)25(37-19)34-18-31-20-23(34)32-26(30)33-24(20)35-10/h18-19,21-22,25H,17H2,1-16H3,(H2,30,32,33)/t19-,21-,22-,25-/m1/s1
InChIKeySOMDUWKOBAZBIN-PTGPVQHPSA-N
MW688.06 g/mol
LogP6.91
Rot. Bonds12

About 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

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 (PubChem CID 102050539) has the molecular formula C29H57N5O8Si3 and a molecular weight of 688.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID102050539
Molecular FormulaC29H57N5O8Si3
Molecular Weight688.06 g/mol
Exact Mass687.35
IUPAC Name9-[(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
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COO[Si](C)(C)C(C)(C)C)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H57N5O8Si3/c1-27(2,3)43(11,12)40-36-17-19-21(38-41-44(13,14)28(4,5)6)22(39-42-45(15,16)29(7,8)9)25(37-19)34-18-31-20-23(34)32-26(30)33-24(20)35-10/h18-19,21-22,25H,17H2,1-16H3,(H2,30,32,33)/t19-,21-,22-,25-/m1/s1
InChIKeySOMDUWKOBAZBIN-PTGPVQHPSA-N
XLogP6.91
TPSA143.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.06
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
6-[tert-butyl(dimethyl)silyl]oxy-9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-2-amine
CID 174151405
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-chloro-6-methoxypurin-9-yl)oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 139257488
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
9-[(2R,5R)-3,5-dimethyloxolan-2-yl]-6-methoxypurin-2-amine
CID 144592425
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
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
CID 139791374
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
(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
9-(3-ethoxy-5-methyloxolan-2-yl)-6-methoxypurin-2-amine
CID 137401300
[(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
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COO[Si](C)(C)C(C)(C)C)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is SOMDUWKOBAZBIN-PTGPVQHPSA-N. The full InChI is InChI=1S/C29H57N5O8Si3/c1-27(2,3)43(11,12)40-36-17-19-21(38-41-44(13,14)28(4,5)6)22(39-42-45(15,16)29(7,8)9)25(37-19)34-18-31-20-23(34)32-26(30)33-24(20)35-10/h18-19,21-22,25H,17H2,1-16H3,(H2,30,32,33)/t19-,21-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 688.06 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).