(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C31H35N11O9 — CID 118718960

IUPAC(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N5O5.C12H16N6O4/c20-17-14-18(22-9-21-17)24(19-16(28)15(27)12(8-25)29-19)13(23-14)7-6-11(26)10-4-2-1-3-5-10;1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h1-7,9,12,15-16,19,25,27-28H,8H2,(H2,20,21,22);3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/b7-6+;/t12-,15-,16-,19-;6-,7+,8-,12+/m10/s1
InChIKeyJQUXGYHHIOSWGV-FQXQYOBQSA-N
MW705.69 g/mol
LogP-1.92
Rot. Bonds8

About (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 118718960) has the molecular formula C31H35N11O9 and a molecular weight of 705.69 g/mol. Its IUPAC name is (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID118718960
Molecular FormulaC31H35N11O9
Molecular Weight705.69 g/mol
Exact Mass705.26
IUPAC Name(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N5O5.C12H16N6O4/c20-17-14-18(22-9-21-17)24(19-16(28)15(27)12(8-25)29-19)13(23-14)7-6-11(26)10-4-2-1-3-5-10;1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h1-7,9,12,15-16,19,25,27-28H,8H2,(H2,20,21,22);3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/b7-6+;/t12-,15-,16-,19-;6-,7+,8-,12+/m10/s1
InChIKeyJQUXGYHHIOSWGV-FQXQYOBQSA-N
XLogP-1.92
TPSA305.02 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 5-1.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 118718960) is (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is JQUXGYHHIOSWGV-FQXQYOBQSA-N. The full InChI is InChI=1S/C19H19N5O5.C12H16N6O4/c20-17-14-18(22-9-21-17)24(19-16(28)15(27)12(8-25)29-19)13(23-14)7-6-11(26)10-4-2-1-3-5-10;1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h1-7,9,12,15-16,19,25,27-28H,8H2,(H2,20,21,22);3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/b7-6+;/t12-,15-,16-,19-;6-,7+,8-,12+/m10/s1.
What are the key properties of (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 705.69 g/mol, XLogP of -1.92, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-1-phenylprop-2-en-1-one;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 118718960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).