(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide

C107H117N25O21 — CID 161343984

IUPAC(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide
SMILESCCC(C=O)(CC)O[C@H](C=O)n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCC1(CC)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](OC(=O)c2ccccc2)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.CC[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1C.CC[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C35H33N5O5.C20H23N5O4.C20H21N5O4.C19H21N5O5.C13H19N5O3/c1-4-35(5-2)23(3)28(44-34(43)26-19-13-8-14-20-26)33(45-35)39-22-38-27-29(39)36-21-37-30(27)40(31(41)24-15-9-6-10-16-24)32(42)25-17-11-7-12-18-25;1-3-20(4-2)15(27)14(26)19(29-20)25-11-23-13-16(21-10-22-17(13)25)24-18(28)12-8-6-5-7-9-12;1-3-20(4-2,11-27)29-15(10-26)25-13-23-16-17(21-12-22-18(16)25)24-19(28)14-8-6-5-7-9-14;1-2-19(8-25)14(27)13(26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-6-4-3-5-7-11;1-3-13(4-19)7(2)9(20)12(21-13)18-6-17-8-10(14)15-5-16-11(8)18/h6-23,28,33H,4-5H2,1-3H3;5-11,14-15,19,26-27H,3-4H2,1-2H3,(H,21,22,24,28);5-13,15H,3-4H2,1-2H3,(H,21,22,24,28);3-7,9-10,13-14,18,25-27H,2,8H2,1H3,(H,20,21,23,28);5-7,9,12,19-20H,3-4H2,1-2H3,(H2,14,15,16)/t23?,28-,33+;14-,15?,19+;15-;13-,14?,18+,19+;7?,9-,12+,13+/m00100/s1
InChIKeyVNBAEEAYRUVKOE-JMBLNELISA-N
MW2089.27 g/mol
LogP11.25
Rot. Bonds30

About (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide (PubChem CID 161343984) has the molecular formula C107H117N25O21 and a molecular weight of 2089.27 g/mol. Its IUPAC name is (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide.

Molecular Properties

Compound Name(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide
PubChem CID161343984
Molecular FormulaC107H117N25O21
Molecular Weight2089.27 g/mol
Exact Mass2087.89
IUPAC Name(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide
SMILESCCC(C=O)(CC)O[C@H](C=O)n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCC1(CC)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](OC(=O)c2ccccc2)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.CC[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1C.CC[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C35H33N5O5.C20H23N5O4.C20H21N5O4.C19H21N5O5.C13H19N5O3/c1-4-35(5-2)23(3)28(44-34(43)26-19-13-8-14-20-26)33(45-35)39-22-38-27-29(39)36-21-37-30(27)40(31(41)24-15-9-6-10-16-24)32(42)25-17-11-7-12-18-25;1-3-20(4-2)15(27)14(26)19(29-20)25-11-23-13-16(21-10-22-17(13)25)24-18(28)12-8-6-5-7-9-12;1-3-20(4-2,11-27)29-15(10-26)25-13-23-16-17(21-12-22-18(16)25)24-19(28)14-8-6-5-7-9-14;1-2-19(8-25)14(27)13(26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-6-4-3-5-7-11;1-3-13(4-19)7(2)9(20)12(21-13)18-6-17-8-10(14)15-5-16-11(8)18/h6-23,28,33H,4-5H2,1-3H3;5-11,14-15,19,26-27H,3-4H2,1-2H3,(H,21,22,24,28);5-13,15H,3-4H2,1-2H3,(H,21,22,24,28);3-7,9-10,13-14,18,25-27H,2,8H2,1H3,(H,20,21,23,28);5-7,9,12,19-20H,3-4H2,1-2H3,(H2,14,15,16)/t23?,28-,33+;14-,15?,19+;15-;13-,14?,18+,19+;7?,9-,12+,13+/m00100/s1
InChIKeyVNBAEEAYRUVKOE-JMBLNELISA-N
XLogP11.25
TPSA616.90 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.27
LogP ≤ 511.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide?
The IUPAC name of (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide (CID 161343984) is (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide.
What is the SMILES notation for (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide?
The canonical SMILES for (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide is CCC(C=O)(CC)O[C@H](C=O)n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCC1(CC)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](OC(=O)c2ccccc2)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.CC[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1C.CC[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide?
The InChIKey is VNBAEEAYRUVKOE-JMBLNELISA-N. The full InChI is InChI=1S/C35H33N5O5.C20H23N5O4.C20H21N5O4.C19H21N5O5.C13H19N5O3/c1-4-35(5-2)23(3)28(44-34(43)26-19-13-8-14-20-26)33(45-35)39-22-38-27-29(39)36-21-37-30(27)40(31(41)24-15-9-6-10-16-24)32(42)25-17-11-7-12-18-25;1-3-20(4-2)15(27)14(26)19(29-20)25-11-23-13-16(21-10-22-17(13)25)24-18(28)12-8-6-5-7-9-12;1-3-20(4-2,11-27)29-15(10-26)25-13-23-16-17(21-12-22-18(16)25)24-19(28)14-8-6-5-7-9-14;1-2-19(8-25)14(27)13(26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(28)11-6-4-3-5-7-11;1-3-13(4-19)7(2)9(20)12(21-13)18-6-17-8-10(14)15-5-16-11(8)18/h6-23,28,33H,4-5H2,1-3H3;5-11,14-15,19,26-27H,3-4H2,1-2H3,(H,21,22,24,28);5-13,15H,3-4H2,1-2H3,(H,21,22,24,28);3-7,9-10,13-14,18,25-27H,2,8H2,1H3,(H,20,21,23,28);5-7,9,12,19-20H,3-4H2,1-2H3,(H2,14,15,16)/t23?,28-,33+;14-,15?,19+;15-;13-,14?,18+,19+;7?,9-,12+,13+/m00100/s1.
What are the key properties of (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide?
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide has a molecular weight of 2089.27 g/mol, XLogP of 11.25, 30 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2R,3S)-2-[6-(dibenzoylamino)purin-9-yl]-5,5-diethyl-4-methyloxolan-3-yl] benzoate;N-[9-[(2R,3S)-5,5-diethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R)-1-(3-formylpentan-3-yloxy)-2-oxoethyl]purin-6-yl]benzamide is sourced from PubChem (CID 161343984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).