[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate

C41H43N5O9 — CID 11308691

IUPAC[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(CC(NC(=O)OC(C)(C)C)C(=O)OCc5ccccc5)ncnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H43N5O9/c1-25-11-15-28(16-12-25)37(47)52-22-33-32(54-38(48)29-17-13-26(2)14-18-29)20-34(53-33)46-24-44-35-30(42-23-43-36(35)46)19-31(45-40(50)55-41(3,4)5)39(49)51-21-27-9-7-6-8-10-27/h6-18,23-24,31-34H,19-22H2,1-5H3,(H,45,50)/t31?,32-,33+,34+/m0/s1
InChIKeyHNDGZAAOAKNTQH-GVLPAPPBSA-N
MW749.82 g/mol
LogP5.99
Rot. Bonds12

About [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11308691) has the molecular formula C41H43N5O9 and a molecular weight of 749.82 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID11308691
Molecular FormulaC41H43N5O9
Molecular Weight749.82 g/mol
Exact Mass749.31
IUPAC Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(CC(NC(=O)OC(C)(C)C)C(=O)OCc5ccccc5)ncnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H43N5O9/c1-25-11-15-28(16-12-25)37(47)52-22-33-32(54-38(48)29-17-13-26(2)14-18-29)20-34(53-33)46-24-44-35-30(42-23-43-36(35)46)19-31(45-40(50)55-41(3,4)5)39(49)51-21-27-9-7-6-8-10-27/h6-18,23-24,31-34H,19-22H2,1-5H3,(H,45,50)/t31?,32-,33+,34+/m0/s1
InChIKeyHNDGZAAOAKNTQH-GVLPAPPBSA-N
XLogP5.99
TPSA170.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 102485573
benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11251010
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118392955
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 156564586
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate (CID 11308691) is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(CC(NC(=O)OC(C)(C)C)C(=O)OCc5ccccc5)ncnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is HNDGZAAOAKNTQH-GVLPAPPBSA-N. The full InChI is InChI=1S/C41H43N5O9/c1-25-11-15-28(16-12-25)37(47)52-22-33-32(54-38(48)29-17-13-26(2)14-18-29)20-34(53-33)46-24-44-35-30(42-23-43-36(35)46)19-31(45-40(50)55-41(3,4)5)39(49)51-21-27-9-7-6-8-10-27/h6-18,23-24,31-34H,19-22H2,1-5H3,(H,45,50)/t31?,32-,33+,34+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 749.82 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11308691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).