[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane

C55H63N5O9 — CID 161436911

IUPAC[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane
SMILESC.C.C=CC[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C.C=CC[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CC)[C@H]1C
InChIInChI=1S/C29H29N5O4.C24H26O5.2CH4/c1-4-16-29(38-27(36)21-14-10-7-11-15-21)19(3)22(5-2)37-28(29)34-18-32-23-24(30-17-31-25(23)34)33-26(35)20-12-8-6-9-13-20;1-4-16-24(29-22(26)19-14-10-7-11-15-19)17(3)20(5-2)27-23(24)28-21(25)18-12-8-6-9-13-18;;/h4,6-15,17-19,22,28H,1,5,16H2,2-3H3,(H,30,31,33,35);4,6-15,17,20,23H,1,5,16H2,2-3H3;2*1H4/t19-,22-,28?,29-;17-,20-,23?,24-;;/m11../s1
InChIKeyVYTODDZQZIMJHN-ZNBFKUGJSA-N
MW938.14 g/mol
LogP11.25
Rot. Bonds15

About [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane

[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane (PubChem CID 161436911) has the molecular formula C55H63N5O9 and a molecular weight of 938.14 g/mol. Its IUPAC name is [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane.

Molecular Properties

Compound Name[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane
PubChem CID161436911
Molecular FormulaC55H63N5O9
Molecular Weight938.14 g/mol
Exact Mass937.46
IUPAC Name[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane
SMILESC.C.C=CC[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C.C=CC[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CC)[C@H]1C
InChIInChI=1S/C29H29N5O4.C24H26O5.2CH4/c1-4-16-29(38-27(36)21-14-10-7-11-15-21)19(3)22(5-2)37-28(29)34-18-32-23-24(30-17-31-25(23)34)33-26(35)20-12-8-6-9-13-20;1-4-16-24(29-22(26)19-14-10-7-11-15-19)17(3)20(5-2)27-23(24)28-21(25)18-12-8-6-9-13-18;;/h4,6-15,17-19,22,28H,1,5,16H2,2-3H3,(H,30,31,33,35);4,6-15,17,20,23H,1,5,16H2,2-3H3;2*1H4/t19-,22-,28?,29-;17-,20-,23?,24-;;/m11../s1
InChIKeyVYTODDZQZIMJHN-ZNBFKUGJSA-N
XLogP11.25
TPSA170.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.14
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
CID 58341408
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane?
The IUPAC name of [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane (CID 161436911) is [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane.
What is the SMILES notation for [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane?
The canonical SMILES for [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane is C.C.C=CC[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](CC)[C@H]1C.C=CC[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@H](CC)[C@H]1C.
What is the InChIKey of [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane?
The InChIKey is VYTODDZQZIMJHN-ZNBFKUGJSA-N. The full InChI is InChI=1S/C29H29N5O4.C24H26O5.2CH4/c1-4-16-29(38-27(36)21-14-10-7-11-15-21)19(3)22(5-2)37-28(29)34-18-32-23-24(30-17-31-25(23)34)33-26(35)20-12-8-6-9-13-20;1-4-16-24(29-22(26)19-14-10-7-11-15-19)17(3)20(5-2)27-23(24)28-21(25)18-12-8-6-9-13-18;;/h4,6-15,17-19,22,28H,1,5,16H2,2-3H3,(H,30,31,33,35);4,6-15,17,20,23H,1,5,16H2,2-3H3;2*1H4/t19-,22-,28?,29-;17-,20-,23?,24-;;/m11../s1.
What are the key properties of [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane?
[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane has a molecular weight of 938.14 g/mol, XLogP of 11.25, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane is sourced from PubChem (CID 161436911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).