[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate

C35H33N5O7 — CID 139193253

IUPAC[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate
SMILESCC(=O)OC[C@]12CO[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](OC1)N32
InChIInChI=1S/C35H33N5O7/c1-23(41)43-18-34-19-44-31-27(47-32(33(40(31)34)45-20-34)39-22-38-28-29(39)36-21-37-30(28)42)17-46-35(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42)/t27-,31-,32-,33+,34+/m1/s1
InChIKeyOHQIDUFDUOBGHX-XZYINIRYSA-N
MW635.68 g/mol
LogP3.34
Rot. Bonds9

About [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate

[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate (PubChem CID 139193253) has the molecular formula C35H33N5O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate
PubChem CID139193253
Molecular FormulaC35H33N5O7
Molecular Weight635.68 g/mol
Exact Mass635.24
IUPAC Name[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate
SMILESCC(=O)OC[C@]12CO[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](OC1)N32
InChIInChI=1S/C35H33N5O7/c1-23(41)43-18-34-19-44-31-27(47-32(33(40(31)34)45-20-34)39-22-38-28-29(39)36-21-37-30(28)42)17-46-35(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42)/t27-,31-,32-,33+,34+/m1/s1
InChIKeyOHQIDUFDUOBGHX-XZYINIRYSA-N
XLogP3.34
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136183879
Bietanautine
CID 11607326
[(2R,3R,4R,5R)-4-acetyloxy-5-[1-(2-methoxyethoxymethyl)-6-oxopurin-9-yl]-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 16082764
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-N-(2-methoxyethoxymethyl)imidazole-4-carboxamide
CID 16082771
5''-O-trityl-2'',3''-secoinosine
CID 135541549
2',3'-O-Isopropylidene-5'-O-tritylinosine
CID 135439202
[2-[(2-Amino-6-oxo-3H-purin-9-yl)methoxy]-3-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]oxy-propyl] (2S)-2-(Benzyloxycarbonylamino)-3-methylbutanoate
CID 136002311
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136170738
[(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-trityloxy-5-(trityloxymethyl)oxolan-3-yl] hypofluorite
CID 136351334
bis([(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate);bis(propan-2-ol)
CID 139193252
2-(tritylamino)-9-[6-(trityloxymethyl)-1,4-dioxan-2-yl]-1H-purin-6-one
CID 162409388

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate?
The IUPAC name of [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate (CID 139193253) is [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate?
The canonical SMILES for [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate is CC(=O)OC[C@]12CO[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](OC1)N32.
What is the InChIKey of [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate?
The InChIKey is OHQIDUFDUOBGHX-XZYINIRYSA-N. The full InChI is InChI=1S/C35H33N5O7/c1-23(41)43-18-34-19-44-31-27(47-32(33(40(31)34)45-20-34)39-22-38-28-29(39)36-21-37-30(28)42)17-46-35(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42)/t27-,31-,32-,33+,34+/m1/s1.
What are the key properties of [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate?
[(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate has a molecular weight of 635.68 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate is sourced from PubChem (CID 139193253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).