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

C27H26N4O9 — CID 15115695

IUPAC[(2R,3R,4S,5R)-3-hydroxy-4-(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]2O)cc1
InChIInChI=1S/C27H26N4O9/c1-35-17-8-4-15(5-9-17)26(33)38-12-19-21(32)22(40-27(34)16-6-10-18(36-2)11-7-16)25(39-19)31-14-30-20-23(31)28-13-29-24(20)37-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1
InChIKeyVLOSEGNCPIQBRY-XBZNOJLSSA-N
MW550.52 g/mol
LogP2.19
Rot. Bonds9

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

[(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 15115695) has the molecular formula C27H26N4O9 and a molecular weight of 550.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID15115695
Molecular FormulaC27H26N4O9
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name[(2R,3R,4S,5R)-3-hydroxy-4-(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]2O)cc1
InChIInChI=1S/C27H26N4O9/c1-35-17-8-4-15(5-9-17)26(33)38-12-19-21(32)22(40-27(34)16-6-10-18(36-2)11-7-16)25(39-19)31-14-30-20-23(31)28-13-29-24(20)37-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1
InChIKeyVLOSEGNCPIQBRY-XBZNOJLSSA-N
XLogP2.19
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate (CID 15115695) is [(2R,3R,4S,5R)-3-hydroxy-4-(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-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-hydroxy-4-(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]2O)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is VLOSEGNCPIQBRY-XBZNOJLSSA-N. The full InChI is InChI=1S/C27H26N4O9/c1-35-17-8-4-15(5-9-17)26(33)38-12-19-21(32)22(40-27(34)16-6-10-18(36-2)11-7-16)25(39-19)31-14-30-20-23(31)28-13-29-24(20)37-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate?
[(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 550.52 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 15115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).