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)

C76H82N10O16 — CID 139193252

IUPACbis([(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)
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.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.CC(C)O.CC(C)O
InChIInChI=1S/2C35H33N5O7.2C3H8O/c2*1-23(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;2*1-3(2)4/h2*2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42);2*3-4H,1-2H3/t2*27-,31-,32-,33+,34+;;/m11../s1
InChIKeyMHRCKDSGBZLGLV-QDWCIYPUSA-N
MW1391.55 g/mol
LogP7.46
Rot. Bonds18

About 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)

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) (PubChem CID 139193252) has the molecular formula C76H82N10O16 and a molecular weight of 1391.55 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis([(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)
PubChem CID139193252
Molecular FormulaC76H82N10O16
Molecular Weight1391.55 g/mol
Exact Mass1390.59
IUPAC Namebis([(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)
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.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.CC(C)O.CC(C)O
InChIInChI=1S/2C35H33N5O7.2C3H8O/c2*1-23(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;2*1-3(2)4/h2*2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42);2*3-4H,1-2H3/t2*27-,31-,32-,33+,34+;;/m11../s1
InChIKeyMHRCKDSGBZLGLV-QDWCIYPUSA-N
XLogP7.46
TPSA300.52 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.55
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 157254496
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 158101383
Sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide
CID 158290569
[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 162244840
[(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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) 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.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.CC(C)O.CC(C)O.
What is the InChIKey of 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)?
The InChIKey is MHRCKDSGBZLGLV-QDWCIYPUSA-N. The full InChI is InChI=1S/2C35H33N5O7.2C3H8O/c2*1-23(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;2*1-3(2)4/h2*2-16,21-22,27,31-33H,17-20H2,1H3,(H,36,37,42);2*3-4H,1-2H3/t2*27-,31-,32-,33+,34+;;/m11../s1.
What are the key properties of 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)?
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) has a molecular weight of 1391.55 g/mol, XLogP of 7.46, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139193252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).