(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one

C40H39N5O6 — CID 146028016

IUPAC(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1=O
InChIInChI=1S/C40H39N5O6/c41-38-33-39(43-26-42-38)45(27-44-33)40-34(46)36(49-23-30-17-9-3-10-18-30)37(50-24-31-19-11-4-12-20-31)35(48-22-29-15-7-2-8-16-29)32(51-40)25-47-21-28-13-5-1-6-14-28/h1-20,26-27,32,35-37,40H,21-25H2,(H2,41,42,43)/t32-,35+,36+,37+,40-/m1/s1
InChIKeyMARIDKPHBJFMNO-DKUAUWFASA-N
MW685.78 g/mol
LogP5.85
Rot. Bonds14

About (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one

(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one (PubChem CID 146028016) has the molecular formula C40H39N5O6 and a molecular weight of 685.78 g/mol. Its IUPAC name is (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one.

Molecular Properties

Compound Name(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
PubChem CID146028016
Molecular FormulaC40H39N5O6
Molecular Weight685.78 g/mol
Exact Mass685.29
IUPAC Name(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1=O
InChIInChI=1S/C40H39N5O6/c41-38-33-39(43-26-42-38)45(27-44-33)40-34(46)36(49-23-30-17-9-3-10-18-30)37(50-24-31-19-11-4-12-20-31)35(48-22-29-15-7-2-8-16-29)32(51-40)25-47-21-28-13-5-1-6-14-28/h1-20,26-27,32,35-37,40H,21-25H2,(H2,41,42,43)/t32-,35+,36+,37+,40-/m1/s1
InChIKeyMARIDKPHBJFMNO-DKUAUWFASA-N
XLogP5.85
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
CID 134459860
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
CID 161404053
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
[7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 54146623
4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
CID 58701491

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one?
The IUPAC name of (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one (CID 146028016) is (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one.
What is the SMILES notation for (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one?
The canonical SMILES for (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1=O.
What is the InChIKey of (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one?
The InChIKey is MARIDKPHBJFMNO-DKUAUWFASA-N. The full InChI is InChI=1S/C40H39N5O6/c41-38-33-39(43-26-42-38)45(27-44-33)40-34(46)36(49-23-30-17-9-3-10-18-30)37(50-24-31-19-11-4-12-20-31)35(48-22-29-15-7-2-8-16-29)32(51-40)25-47-21-28-13-5-1-6-14-28/h1-20,26-27,32,35-37,40H,21-25H2,(H2,41,42,43)/t32-,35+,36+,37+,40-/m1/s1.
What are the key properties of (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one?
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one has a molecular weight of 685.78 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one is sourced from PubChem (CID 146028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).