benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane

C52H60N10O7Si — CID 157396648

IUPACbenzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane
SMILESC1CCOC1.CC(C)(C)[Si](C)(C)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C27H33N5O3Si.C21H19N5O3.C4H8O/c1-27(2,3)36(4,5)35-17-22-13-11-20(12-14-22)15-32-19-30-23-24(28-18-29-25(23)32)31-26(33)34-16-21-9-7-6-8-10-21;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;1-2-4-5-3-1/h6-14,18-19H,15-17H2,1-5H3,(H,28,29,31,33);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1-4H2
InChIKeyBMQLGIYFZBLOKL-UHFFFAOYSA-N
MW965.20 g/mol
LogP10.06
Rot. Bonds14

About benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane

benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane (PubChem CID 157396648) has the molecular formula C52H60N10O7Si and a molecular weight of 965.20 g/mol. Its IUPAC name is benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane.

Molecular Properties

Compound Namebenzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane
PubChem CID157396648
Molecular FormulaC52H60N10O7Si
Molecular Weight965.20 g/mol
Exact Mass964.44
IUPAC Namebenzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane
SMILESC1CCOC1.CC(C)(C)[Si](C)(C)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1
InChIInChI=1S/C27H33N5O3Si.C21H19N5O3.C4H8O/c1-27(2,3)36(4,5)35-17-22-13-11-20(12-14-22)15-32-19-30-23-24(28-18-29-25(23)32)31-26(33)34-16-21-9-7-6-8-10-21;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;1-2-4-5-3-1/h6-14,18-19H,15-17H2,1-5H3,(H,28,29,31,33);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1-4H2
InChIKeyBMQLGIYFZBLOKL-UHFFFAOYSA-N
XLogP10.06
TPSA202.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.20
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane?
The IUPAC name of benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane (CID 157396648) is benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane.
What is the SMILES notation for benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane?
The canonical SMILES for benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane is C1CCOC1.CC(C)(C)[Si](C)(C)OCc1ccc(Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1.O=C(Nc1ncnc2c1ncn2Cc1ccc(CO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane?
The InChIKey is BMQLGIYFZBLOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3Si.C21H19N5O3.C4H8O/c1-27(2,3)36(4,5)35-17-22-13-11-20(12-14-22)15-32-19-30-23-24(28-18-29-25(23)32)31-26(33)34-16-21-9-7-6-8-10-21;27-11-16-8-6-15(7-9-16)10-26-14-24-18-19(22-13-23-20(18)26)25-21(28)29-12-17-4-2-1-3-5-17;1-2-4-5-3-1/h6-14,18-19H,15-17H2,1-5H3,(H,28,29,31,33);1-9,13-14,27H,10-12H2,(H,22,23,25,28);1-4H2.
What are the key properties of benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane?
benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane has a molecular weight of 965.20 g/mol, XLogP of 10.06, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[9-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methyl]purin-6-yl]carbamate;benzyl N-[9-[[4-(hydroxymethyl)phenyl]methyl]purin-6-yl]carbamate;oxolane is sourced from PubChem (CID 157396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).