[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate

C35H32N4O11 — CID 15115668

IUPAC[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H32N4O11/c1-43-23-11-5-20(6-12-23)33(40)47-17-26-28(49-34(41)21-7-13-24(44-2)14-8-21)29(50-35(42)22-9-15-25(45-3)16-10-22)32(48-26)39-19-38-27-30(39)36-18-37-31(27)46-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyJPEYYRBOIQJKDD-NFFKMHHLSA-N
MW684.66 g/mol
LogP4.07
Rot. Bonds12

About [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate

[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 15115668) has the molecular formula C35H32N4O11 and a molecular weight of 684.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID15115668
Molecular FormulaC35H32N4O11
Molecular Weight684.66 g/mol
Exact Mass684.21
IUPAC Name[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H32N4O11/c1-43-23-11-5-20(6-12-23)33(40)47-17-26-28(49-34(41)21-7-13-24(44-2)14-8-21)29(50-35(42)22-9-15-25(45-3)16-10-22)32(48-26)39-19-38-27-30(39)36-18-37-31(27)46-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyJPEYYRBOIQJKDD-NFFKMHHLSA-N
XLogP4.07
TPSA168.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate (CID 15115668) is [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is JPEYYRBOIQJKDD-NFFKMHHLSA-N. The full InChI is InChI=1S/C35H32N4O11/c1-43-23-11-5-20(6-12-23)33(40)47-17-26-28(49-34(41)21-7-13-24(44-2)14-8-21)29(50-35(42)22-9-15-25(45-3)16-10-22)32(48-26)39-19-38-27-30(39)36-18-37-31(27)46-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
[(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 684.66 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-bis[(4-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 15115668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).