[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate

C55H61N5O12 — CID 102177038

IUPAC[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](OC(=O)C(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2Cc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C55H61N5O12/c1-33(2)52(62)69-44-41(30-65-28-37-21-13-8-14-22-37)68-55(47(45(44)70-53(63)34(3)4)66-29-38-23-15-9-16-24-38)72-43-40(27-36-19-11-7-12-20-36)67-51(46(43)71-54(64)35(5)6)60-32-58-42-48(56-31-57-49(42)60)59-50(61)39-25-17-10-18-26-39/h7-26,31-35,40-41,43-47,51,55H,27-30H2,1-6H3,(H,56,57,59,61)/t40-,41-,43-,44-,45+,46-,47-,51-,55-/m1/s1
InChIKeyDBDOBTFTXKTYPF-JAQRZYPXSA-N
MW984.12 g/mol
LogP7.83
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate (PubChem CID 102177038) has the molecular formula C55H61N5O12 and a molecular weight of 984.12 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate
PubChem CID102177038
Molecular FormulaC55H61N5O12
Molecular Weight984.12 g/mol
Exact Mass983.43
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](OC(=O)C(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2Cc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C55H61N5O12/c1-33(2)52(62)69-44-41(30-65-28-37-21-13-8-14-22-37)68-55(47(45(44)70-53(63)34(3)4)66-29-38-23-15-9-16-24-38)72-43-40(27-36-19-11-7-12-20-36)67-51(46(43)71-54(64)35(5)6)60-32-58-42-48(56-31-57-49(42)60)59-50(61)39-25-17-10-18-26-39/h7-26,31-35,40-41,43-47,51,55H,27-30H2,1-6H3,(H,56,57,59,61)/t40-,41-,43-,44-,45+,46-,47-,51-,55-/m1/s1
InChIKeyDBDOBTFTXKTYPF-JAQRZYPXSA-N
XLogP7.83
TPSA197.75 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.12
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 134952704
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] dibenzyl phosphate
CID 10898411

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate (CID 102177038) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](OC(=O)C(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2Cc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate?
The InChIKey is DBDOBTFTXKTYPF-JAQRZYPXSA-N. The full InChI is InChI=1S/C55H61N5O12/c1-33(2)52(62)69-44-41(30-65-28-37-21-13-8-14-22-37)68-55(47(45(44)70-53(63)34(3)4)66-29-38-23-15-9-16-24-38)72-43-40(27-36-19-11-7-12-20-36)67-51(46(43)71-54(64)35(5)6)60-32-58-42-48(56-31-57-49(42)60)59-50(61)39-25-17-10-18-26-39/h7-26,31-35,40-41,43-47,51,55H,27-30H2,1-6H3,(H,56,57,59,61)/t40-,41-,43-,44-,45+,46-,47-,51-,55-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate?
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate has a molecular weight of 984.12 g/mol, XLogP of 7.83, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 102177038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).